data_bmse010077
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse010077
_Entry.Title 3_4_dimethoxycinnamyl_alcohol
_Entry.Version_type update
_Entry.Submission_date 2009-05-26
_Entry.Accession_date 2009-09-01
_Entry.Last_release_date 2012-09-13
_Entry.Original_release_date 2009-11-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details ?
_Entry.BMRB_internal_directory_name 3_4_dimethoxycinnamyl_alcohol
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Mike Mozuch M. ? ? bmse010077
2 John Ralph ? ? ? bmse010077
3 Sally Ralph ? ? ? bmse010077
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 "NMR Database of Lignin and Cell Wall Model Compounds" "United States Department of Agriculture" USDA bmse010077
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 3 bmse010077
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"13C chemical shifts" 33 bmse010077
"1H chemical shifts" 13 bmse010077
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2009-11-23 2009-05-26 original Author "Original spectra from USDA" bmse010077
2 2010-12-01 2010-12-01 update BMRB "Set correct NMR STAR version" bmse010077
3 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse010077
4 2011-09-07 2011-09-07 update BMRB "Ensured correct reference IDs" bmse010077
5 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse010077
6 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse010077
7 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse010077
8 2012-02-24 2012-02-24 update BMRB "Set Raw_data_flag to no, since there are no raw data" bmse010077
9 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677963 to database loop" bmse010077
stop_
save_
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse010077
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.PubMed_ID ?
_Citation.Title 'NMR Database of Lignin and Cell Wall Model Compounds.'
_Citation.Status published
_Citation.Type internet
_Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491
_Citation.Year 2004
_Citation.Details ?
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Sally Ralph ? A. ? bmse010077 1
2 John Ralph ? ? ? bmse010077 1
3 Larry Landucci ? L. ? bmse010077 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse010077
_Assembly.ID 1
_Assembly.Name '3,4-dimethoxycinnamyl alcohol'
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions ?
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not reported'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 3,4-dimethoxycinnamyl-alcohol 1 $3,4-dimethoxycinnamyl-alcohol yes native no no ? ? ? bmse010077 1
stop_
save_
save_3,4-dimethoxycinnamyl-alcohol
_Entity.Sf_category entity
_Entity.Sf_framecode 3,4-dimethoxycinnamyl-alcohol
_Entity.Entry_ID bmse010077
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name '3,4-dimethoxycinnamyl alcohol'
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Paramagnetic no
_Entity.Thiol_state 'not reported'
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 $chem_comp_1 bmse010077 1
stop_
save_
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID bmse010077
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $3,4-dimethoxycinnamyl-alcohol . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010077 1
stop_
save_
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID bmse010077
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $3,4-dimethoxycinnamyl-alcohol . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010077 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse010077
_Chem_comp.ID 1
_Chem_comp.Provenance BMRB
_Chem_comp.Name '3,4-dimethoxycinnamyl alcohol'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InCHi_code
;
InChI=1/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+
;
_Chem_comp.Mon_nstd_flag ?
_Chem_comp.Std_deriv_one_letter_code ?
_Chem_comp.Std_deriv_three_letter_code ?
_Chem_comp.Std_deriv_BMRB_code ?
_Chem_comp.Std_deriv_PDB_code ?
_Chem_comp.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C11 H14 O3'
_Chem_comp.Formula_weight 194.22706
_Chem_comp.Formula_mono_iso_wt_nat 194.0942943157
_Chem_comp.Formula_mono_iso_wt_13C 205.1311975315
_Chem_comp.Formula_mono_iso_wt_15N 194.0942943157
_Chem_comp.Formula_mono_iso_wt_13C_15N 205.1311975315
_Chem_comp.Image_file_name standards/3_4_dimethoxycinnamyl_alcohol/lit/jr_145.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/3_4_dimethoxycinnamyl_alcohol/lit/jr_145.mol
_Chem_comp.Struct_file_format MDL
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details ?
_Chem_comp.DB_query_date ?
_Chem_comp.DB_last_query_revised_last_date ?
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
"3,4-dimethoxycinnamyl alcohol" synonym bmse010077 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
"3,4-dimethoxycinnamyl alcohol" Beilstein bmse010077 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
Canonical SMILES_STRING bmse010077 1
Isomeric SMILES_STRING bmse010077 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C1 OMe C ? ? ? ? 191.8608 222.0000 ? ? ? bmse010077 1
C2 OMe C ? ? ? ? 302.7120 286.0000 ? ? ? bmse010077 1
C3 B C ? ? ? ? 330.4240 142.0000 ? ? ? bmse010077 1
C4 A C ? ? ? ? 330.4240 174.0000 ? ? ? bmse010077 1
C5 6 C ? ? ? ? 275.0000 174.0000 ? ? ? bmse010077 1
C6 5 C ? ? ? ? 247.2880 190.0000 ? ? ? bmse010077 1
C7 G C ? ? ? ? 358.1392 126.0000 ? ? ? bmse010077 1
C8 2 C ? ? ? ? 302.7120 222.0000 ? ? ? bmse010077 1
C9 1 C ? ? ? ? 302.7120 190.0000 ? ? ? bmse010077 1
C10 4 C ? ? ? ? 247.2880 222.0000 ? ? ? bmse010077 1
C11 3 C ? ? ? ? 275.0000 238.0000 ? ? ? bmse010077 1
O12 ? O ? ? ? ? 358.1392 94.0000 ? ? ? bmse010077 1
O13 ? O ? ? ? ? 219.5728 238.0000 ? ? ? bmse010077 1
O14 ? O ? ? ? ? 275.0000 270.0000 ? ? ? bmse010077 1
H15 OMe H ? ? ? ? 181.9406 239.1818 ? ? ? bmse010077 1
H16 OMe H ? ? ? ? 174.6790 212.0798 ? ? ? bmse010077 1
H17 OMe H ? ? ? ? 201.7810 204.8182 ? ? ? bmse010077 1
H18 OMe H ? ? ? ? 312.6322 268.8182 ? ? ? bmse010077 1
H19 OMe H ? ? ? ? 319.8938 295.9202 ? ? ? bmse010077 1
H20 OMe H ? ? ? ? 292.7918 303.1818 ? ? ? bmse010077 1
H21 B H ? ? ? ? 313.2422 132.0797 ? ? ? bmse010077 1
H22 A H ? ? ? ? 347.6060 183.9199 ? ? ? bmse010077 1
H23 6 H ? ? ? ? 275.0000 154.1600 ? ? ? bmse010077 1
H24 5 H ? ? ? ? 230.1060 180.0801 ? ? ? bmse010077 1
H25 G H ? ? ? ? 377.6778 122.5551 ? ? ? bmse010077 1
H26 G H ? ? ? ? 364.9244 144.6437 ? ? ? bmse010077 1
H27 2 H ? ? ? ? 319.8940 231.9199 ? ? ? bmse010077 1
H28 ? H ? ? ? ? 340.9572 84.0800 ? ? ? bmse010077 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C1 C1 BMRB bmse010077 1
C2 C2 BMRB bmse010077 1
C3 C3 BMRB bmse010077 1
C4 C4 BMRB bmse010077 1
C5 C5 BMRB bmse010077 1
C6 C6 BMRB bmse010077 1
C7 C7 BMRB bmse010077 1
C8 C8 BMRB bmse010077 1
C9 C9 BMRB bmse010077 1
C10 C10 BMRB bmse010077 1
C11 C11 BMRB bmse010077 1
O12 O12 BMRB bmse010077 1
O13 O13 BMRB bmse010077 1
O14 O14 BMRB bmse010077 1
H15 H15 BMRB bmse010077 1
H16 H16 BMRB bmse010077 1
H17 H17 BMRB bmse010077 1
H18 H18 BMRB bmse010077 1
H19 H19 BMRB bmse010077 1
H20 H20 BMRB bmse010077 1
H21 H21 BMRB bmse010077 1
H22 H22 BMRB bmse010077 1
H23 H23 BMRB bmse010077 1
H24 H24 BMRB bmse010077 1
H25 H25 BMRB bmse010077 1
H26 H26 BMRB bmse010077 1
H27 H27 BMRB bmse010077 1
H28 H28 BMRB bmse010077 1
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING C1 O13 ? bmse010077 1
2 covalent SING C2 O14 ? bmse010077 1
3 covalent DOUB C3 C4 ? bmse010077 1
4 covalent SING C3 C7 ? bmse010077 1
5 covalent SING C4 C9 ? bmse010077 1
6 covalent DOUB C5 C6 ? bmse010077 1
7 covalent SING C5 C9 ? bmse010077 1
8 covalent SING C6 C10 ? bmse010077 1
9 covalent SING C7 O12 ? bmse010077 1
10 covalent DOUB C8 C9 ? bmse010077 1
11 covalent SING C8 C11 ? bmse010077 1
12 covalent DOUB C10 C11 ? bmse010077 1
13 covalent SING C10 O13 ? bmse010077 1
14 covalent SING C11 O14 ? bmse010077 1
15 covalent SING C1 H15 ? bmse010077 1
16 covalent SING C1 H16 ? bmse010077 1
17 covalent SING C1 H17 ? bmse010077 1
18 covalent SING C2 H18 ? bmse010077 1
19 covalent SING C2 H19 ? bmse010077 1
20 covalent SING C2 H20 ? bmse010077 1
21 covalent SING C3 H21 ? bmse010077 1
22 covalent SING C4 H22 ? bmse010077 1
23 covalent SING C5 H23 ? bmse010077 1
24 covalent SING C6 H24 ? bmse010077 1
25 covalent SING C7 H25 ? bmse010077 1
26 covalent SING C7 H26 ? bmse010077 1
27 covalent SING C8 H27 ? bmse010077 1
28 covalent SING O12 H28 ? bmse010077 1
stop_
loop_
_Chem_comp_db_link.Author_supplied
_Chem_comp_db_link.Database_code
_Chem_comp_db_link.Accession_code
_Chem_comp_db_link.Accession_code_type
_Chem_comp_db_link.Entry_mol_code
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_experimental_method
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no PubChem 111677963 sid ? "3,4-dimethoxycinnamyl alcohol" ? "matching entry" ? bmse010077 1
yes USDA_NMR_database 145 "Compound Number" ? "3,4-dimethoxycinnamyl alcohol" ? "matching entry" ? bmse010077 1
stop_
loop_
_Chem_comp_citation.Citation_ID
_Chem_comp_citation.Citation_label
_Chem_comp_citation.Entry_ID
_Chem_comp_citation.Comp_ID
1 $citation_1 bmse010077 1
stop_
save_
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse010077
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 "3,4-dimethoxycinnamyl alcohol" "natural abundance" 1 $3,4-dimethoxycinnamyl-alcohol ? Solute 50 ? ? mg/ml ? "Mike Mozuch" "3,4-dimethoxycinnamyl alcohol" n/a bmse010077 1
2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010077 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID bmse010077
_Sample.ID 2
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 "3,4-dimethoxycinnamyl alcohol" "natural abundance" 1 $3,4-dimethoxycinnamyl-alcohol ? Solute 50 ? ? mg/ml ? "Mike Mozuch" "3,4-dimethoxycinnamyl alcohol" n/a bmse010077 2
2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010077 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID bmse010077
_Sample.ID 3
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 "3,4-dimethoxycinnamyl alcohol" "natural abundance" 1 $3,4-dimethoxycinnamyl-alcohol ? Solute 50 ? ? mg/ml ? "Mike Mozuch" "3,4-dimethoxycinnamyl alcohol" n/a bmse010077 3
2 DMSO "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010077 3
stop_
save_
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse010077
_Sample_condition_list.ID 1
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH n/a ? pH bmse010077 1
temperature 297 ? K bmse010077 1
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse010077
_Software.ID 1
_Software.Name X-WINNMR
_Software.Version ?
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Bruker ? ? bmse010077 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse010077 1
stop_
save_
save_Bruker_250
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_250
_NMR_spectrometer.Entry_ID bmse010077
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model WM
_NMR_spectrometer.Field_strength 250
save_
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse010077
_Experiment_list.ID 1
_Experiment_list.Details ?
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 "1D 13C" no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010077 1
2 "1D 1H" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010077 1
3 "1D 13C" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010077 1
4 "1D 13C" no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010077 1
stop_
save_
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID bmse010077
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details ?
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 CDCl3 "residual solvent proton" ppm 7.24 internal direct 1.000000000 ? ? ? bmse010077 1
C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010077 1
stop_
save_
save_chem_shift_reference_2
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_2
_Chem_shift_reference.Entry_ID bmse010077
_Chem_shift_reference.ID 2
_Chem_shift_reference.Details ?
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 Acetone-d6 "residual solvent methyl proton" ppm 2.04 internal direct 1.000000000 ? ? ? bmse010077 2
C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010077 2
stop_
save_
save_chem_shift_reference_3
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_3
_Chem_shift_reference.Entry_ID bmse010077
_Chem_shift_reference.ID 3
_Chem_shift_reference.Details ?
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DMSO-d6 "residual solvent methyl proton" ppm 2.49 internal direct 1.000000000 ? ? ? bmse010077 3
C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010077 3
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# Index Value Definition #
# #
# 1 Unique (geminal atoms and geminal methyl #
# groups with identical chemical shifts #
# are assumed to be assigned to #
# stereospecific atoms) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. Tyr HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. Lys HG and #
# HD protons or Trp HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID bmse010077
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 "1D 13C" 1 $sample_1 bmse010077 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 ? ? bmse010077 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 ? ? 1 1 ? 1 C1 C 13 55.87 ? ? 4 ? ? ? ? ? OMe ? bmse010077 1
2 ? ? 1 1 ? 1 C2 C 13 55.95 ? ? 4 ? ? ? ? ? OMe ? bmse010077 1
3 ? ? 1 1 ? 1 C7 C 13 63.76 ? ? 1 ? ? ? ? ? G ? bmse010077 1
4 ? ? 1 1 ? 1 C8 C 13 109.14 ? ? 1 ? ? ? ? ? 2 ? bmse010077 1
5 ? ? 1 1 ? 1 C6 C 13 111.34 ? ? 1 ? ? ? ? ? 5 ? bmse010077 1
6 ? ? 1 1 ? 1 C5 C 13 119.69 ? ? 1 ? ? ? ? ? 6 ? bmse010077 1
7 ? ? 1 1 ? 1 C3 C 13 126.65 ? ? 1 ? ? ? ? ? B ? bmse010077 1
8 ? ? 1 1 ? 1 C4 C 13 131.09 ? ? 1 ? ? ? ? ? A ? bmse010077 1
9 ? ? 1 1 ? 1 C9 C 13 129.87 ? ? 1 ? ? ? ? ? 1 ? bmse010077 1
10 ? ? 1 1 ? 1 C11 C 13 149.01 ? ? 1 ? ? ? ? ? 3 ? bmse010077 1
11 ? ? 1 1 ? 1 C10 C 13 149.14 ? ? 1 ? ? ? ? ? 4 ? bmse010077 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 1 bmse010077 1
1 2 bmse010077 1
stop_
save_
save_assigned_chemical_shifts_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID bmse010077
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 2
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2
_Assigned_chem_shift_list.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
2 "1D 1H" 2 $sample_2 bmse010077 2
3 "1D 13C" 2 $sample_2 bmse010077 2
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 ? ? bmse010077 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 ? ? 1 1 ? 1 C1 C 13 56.12 ? ? 4 ? ? ? ? ? OMe ? bmse010077 2
2 ? ? 1 1 ? 1 C2 C 13 56.18 ? ? 4 ? ? ? ? ? OMe ? bmse010077 2
3 ? ? 1 1 ? 1 C7 C 13 63.34 ? ? 1 ? ? ? ? ? G ? bmse010077 2
4 ? ? 1 1 ? 1 C8 C 13 110.59 ? ? 1 ? ? ? ? ? 2 ? bmse010077 2
5 ? ? 1 1 ? 1 C6 C 13 112.92 ? ? 1 ? ? ? ? ? 5 ? bmse010077 2
6 ? ? 1 1 ? 1 C5 C 13 120.24 ? ? 1 ? ? ? ? ? 6 ? bmse010077 2
7 ? ? 1 1 ? 1 C3 C 13 128.90 ? ? 1 ? ? ? ? ? B ? bmse010077 2
8 ? ? 1 1 ? 1 C4 C 13 130.14 ? ? 1 ? ? ? ? ? A ? bmse010077 2
9 ? ? 1 1 ? 1 C9 C 13 131.40 ? ? 1 ? ? ? ? ? 1 ? bmse010077 2
10 ? ? 1 1 ? 1 C11 C 13 150.10 ? ? 1 ? ? ? ? ? 3 ? bmse010077 2
11 ? ? 1 1 ? 1 C10 C 13 150.55 ? ? 1 ? ? ? ? ? 4 ? bmse010077 2
12 ? ? 1 1 ? 1 H15 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010077 2
13 ? ? 1 1 ? 1 H16 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010077 2
14 ? ? 1 1 ? 1 H17 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010077 2
15 ? ? 1 1 ? 1 H18 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010077 2
16 ? ? 1 1 ? 1 H19 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010077 2
17 ? ? 1 1 ? 1 H20 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010077 2
18 ? ? 1 1 ? 1 H25 H 1 4.20 ? ? 1 ? ? ? ? ? G ? bmse010077 2
19 ? ? 1 1 ? 1 H26 H 1 4.20 ? ? 1 ? ? ? ? ? G ? bmse010077 2
20 ? ? 1 1 ? 1 H21 H 1 6.26 ? ? 1 ? ? ? ? ? B ? bmse010077 2
21 ? ? 1 1 ? 1 H22 H 1 6.49 ? ? 1 ? ? ? ? ? A ? bmse010077 2
22 ? ? 1 1 ? 1 H24 H 1 6.88 ? ? 1 ? ? ? ? ? 5 ? bmse010077 2
23 ? ? 1 1 ? 1 H23 H 1 6.89 ? ? 1 ? ? ? ? ? 6 ? bmse010077 2
24 ? ? 1 1 ? 1 H27 H 1 7.06 ? ? 1 ? ? ? ? ? 2 ? bmse010077 2
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 1 bmse010077 2
1 2 bmse010077 2
2 12 bmse010077 2
2 13 bmse010077 2
2 14 bmse010077 2
2 15 bmse010077 2
2 16 bmse010077 2
2 17 bmse010077 2
stop_
save_
save_assigned_chemical_shifts_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3
_Assigned_chem_shift_list.Entry_ID bmse010077
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 3
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3
_Assigned_chem_shift_list.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
4 "1D 13C" 3 $sample_3 bmse010077 3
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 ? ? bmse010077 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 ? ? 1 1 ? 1 C1 C 13 55.50 ? ? 4 ? ? ? ? ? OMe ? bmse010077 3
2 ? ? 1 1 ? 1 C2 C 13 55.55 ? ? 4 ? ? ? ? ? OMe ? bmse010077 3
3 ? ? 1 1 ? 1 C7 C 13 61.63 ? ? 1 ? ? ? ? ? G ? bmse010077 3
4 ? ? 1 1 ? 1 C8 C 13 109.33 ? ? 1 ? ? ? ? ? 2 ? bmse010077 3
5 ? ? 1 1 ? 1 C6 C 13 111.91 ? ? 1 ? ? ? ? ? 5 ? bmse010077 3
6 ? ? 1 1 ? 1 C5 C 13 119.16 ? ? 1 ? ? ? ? ? 6 ? bmse010077 3
7 ? ? 1 1 ? 1 C3 C 13 128.53 ? ? 1 ? ? ? ? ? B ? bmse010077 3
8 ? ? 1 1 ? 1 C4 C 13 128.60 ? ? 1 ? ? ? ? ? A ? bmse010077 3
9 ? ? 1 1 ? 1 C9 C 13 129.94 ? ? 1 ? ? ? ? ? 1 ? bmse010077 3
10 ? ? 1 1 ? 1 C11 C 13 148.36 ? ? 1 ? ? ? ? ? 3 ? bmse010077 3
11 ? ? 1 1 ? 1 C10 C 13 148.91 ? ? 1 ? ? ? ? ? 4 ? bmse010077 3
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 1 bmse010077 3
1 2 bmse010077 3
stop_
save_