data_bmse010067 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010067 _Entry.Title lignin_cw_compound_130 _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2011-07-19 _Entry.Last_release_date 2012-02-24 _Entry.Original_release_date 2011-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_130 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sally Ralph ? ? bmse010067 2 Irwin Pearl A. ? bmse010067 3 John Ralph ? ? bmse010067 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 bmse010067 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010067 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 39 bmse010067 "1H chemical shifts" 15 bmse010067 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-07-19 2009-05-26 original Author "Original spectra from USDA" bmse010067 2 2011-09-07 2011-09-07 update BMRB "Ensured correct reference IDs" bmse010067 3 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse010067 4 2011-12-08 2011-12-08 update BMRB ; Changing chemcomp name from 2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one for database consistency ; bmse010067 5 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse010067 6 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse010067 7 2012-02-24 2012-02-24 update BMRB "Set Raw_data_flag to no, since there are no raw data" bmse010067 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010067 _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. ? bmse010067 1 2 John Ralph ? ? ? bmse010067 1 3 Larry Landucci ? L. ? bmse010067 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010067 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_130 _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 $lignin_cw_compound_130 1 $lignin_cw_compound_130 yes native no no ? ? ? bmse010067 1 stop_ save_ save_lignin_cw_compound_130 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_130 _Entity.Entry_ID bmse010067 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one _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 bmse010067 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 bmse010067 _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 $lignin_cw_compound_130 . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010067 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 bmse010067 _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 $lignin_cw_compound_130 . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010067 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010067 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_130 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C13H16O6/c1-7(19-8(2)14)12(15)9-5-10(17-3)13(16)11(6-9)18-4/h5-7,16H,1-4H3 ; _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 'C13 H16 O6' _Chem_comp.Formula_weight 268.26254 _Chem_comp.Formula_mono_iso_wt_nat 268.0946882462 _Chem_comp.Formula_mono_iso_wt_13C 281.1383011376 _Chem_comp.Formula_mono_iso_wt_15N 268.0946882462 _Chem_comp.Formula_mono_iso_wt_13C_15N 281.1383011376 _Chem_comp.Image_file_name standards/lignin_cw_compound_130/lit/jr_130.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/lignin_cw_compound_130/lit/jr_130.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 2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one synonym bmse010067 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 2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one Beilstein bmse010067 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical SMILES_STRING bmse010067 1 Isomeric SMILES_STRING bmse010067 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 G C ? ? ? ? 330.4240 206.0000 ? ? ? bmse010067 1 C2 AcMe C ? ? ? ? 330.4240 302.0000 ? ? ? bmse010067 1 C3 OMe C ? ? ? ? 358.1392 126.0000 ? ? ? bmse010067 1 C4 OMe C ? ? ? ? 191.8608 126.0000 ? ? ? bmse010067 1 C5 2 C ? ? ? ? 302.7120 158.0000 ? ? ? bmse010067 1 C6 6 C ? ? ? ? 247.2880 158.0000 ? ? ? bmse010067 1 C7 B C ? ? ? ? 302.7120 222.0000 ? ? ? bmse010067 1 C8 AcC=O C ? ? ? ? 330.4240 270.0000 ? ? ? bmse010067 1 C9 1 C ? ? ? ? 275.0000 174.0000 ? ? ? bmse010067 1 C10 3 C ? ? ? ? 302.7120 126.0000 ? ? ? bmse010067 1 C11 5 C ? ? ? ? 247.2880 126.0000 ? ? ? bmse010067 1 C12 A C ? ? ? ? 275.0000 206.0000 ? ? ? bmse010067 1 C13 4 C ? ? ? ? 275.0000 110.0000 ? ? ? bmse010067 1 O14 ? O ? ? ? ? 358.1392 254.0000 ? ? ? bmse010067 1 O15 ? O ? ? ? ? 247.2880 222.0000 ? ? ? bmse010067 1 O16 ? O ? ? ? ? 275.0000 78.0000 ? ? ? bmse010067 1 O17 ? O ? ? ? ? 330.4240 110.0000 ? ? ? bmse010067 1 O18 ? O ? ? ? ? 219.5728 110.0000 ? ? ? bmse010067 1 O19 ? O ? ? ? ? 302.7120 254.0000 ? ? ? bmse010067 1 H20 G H ? ? ? ? 320.5038 188.8182 ? ? ? bmse010067 1 H21 G H ? ? ? ? 347.6058 196.0798 ? ? ? bmse010067 1 H22 G H ? ? ? ? 340.3442 223.1818 ? ? ? bmse010067 1 H23 AcMe H ? ? ? ? 350.2640 302.0000 ? ? ? bmse010067 1 H24 AcMe H ? ? ? ? 330.4240 321.8400 ? ? ? bmse010067 1 H25 AcMe H ? ? ? ? 310.5840 302.0000 ? ? ? bmse010067 1 H26 OMe H ? ? ? ? 368.0586 108.8177 ? ? ? bmse010067 1 H27 OMe H ? ? ? ? 375.3215 135.9194 ? ? ? bmse010067 1 H28 OMe H ? ? ? ? 348.2198 143.1823 ? ? ? bmse010067 1 H29 OMe H ? ? ? ? 201.7810 143.1818 ? ? ? bmse010067 1 H30 OMe H ? ? ? ? 174.6790 135.9202 ? ? ? bmse010067 1 H31 OMe H ? ? ? ? 181.9406 108.8182 ? ? ? bmse010067 1 H32 2 H ? ? ? ? 319.8940 167.9199 ? ? ? bmse010067 1 H33 6 H ? ? ? ? 230.1060 167.9199 ? ? ? bmse010067 1 H34 B H ? ? ? ? 319.8940 231.9199 ? ? ? bmse010067 1 H35 ? H ? ? ? ? 257.8181 68.0800 ? ? ? bmse010067 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 bmse010067 1 C2 C2 BMRB bmse010067 1 C3 C3 BMRB bmse010067 1 C4 C4 BMRB bmse010067 1 C5 C5 BMRB bmse010067 1 C6 C6 BMRB bmse010067 1 C7 C7 BMRB bmse010067 1 C8 C8 BMRB bmse010067 1 C9 C9 BMRB bmse010067 1 C10 C10 BMRB bmse010067 1 C11 C11 BMRB bmse010067 1 C12 C12 BMRB bmse010067 1 C13 C13 BMRB bmse010067 1 O14 O14 BMRB bmse010067 1 O15 O15 BMRB bmse010067 1 O16 O16 BMRB bmse010067 1 O17 O17 BMRB bmse010067 1 O18 O18 BMRB bmse010067 1 O19 O19 BMRB bmse010067 1 H20 H20 BMRB bmse010067 1 H21 H21 BMRB bmse010067 1 H22 H22 BMRB bmse010067 1 H23 H23 BMRB bmse010067 1 H24 H24 BMRB bmse010067 1 H25 H25 BMRB bmse010067 1 H26 H26 BMRB bmse010067 1 H27 H27 BMRB bmse010067 1 H28 H28 BMRB bmse010067 1 H29 H29 BMRB bmse010067 1 H30 H30 BMRB bmse010067 1 H31 H31 BMRB bmse010067 1 H32 H32 BMRB bmse010067 1 H33 H33 BMRB bmse010067 1 H34 H34 BMRB bmse010067 1 H35 H35 BMRB bmse010067 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 C7 ? bmse010067 1 2 covalent SING C2 C8 ? bmse010067 1 3 covalent SING C3 O17 ? bmse010067 1 4 covalent SING C4 O18 ? bmse010067 1 5 covalent DOUB C5 C9 ? bmse010067 1 6 covalent SING C5 C10 ? bmse010067 1 7 covalent SING C6 C9 ? bmse010067 1 8 covalent DOUB C6 C11 ? bmse010067 1 9 covalent SING C7 C12 ? bmse010067 1 10 covalent SING C7 O19 ? bmse010067 1 11 covalent DOUB C8 O14 ? bmse010067 1 12 covalent SING C8 O19 ? bmse010067 1 13 covalent SING C9 C12 ? bmse010067 1 14 covalent DOUB C10 C13 ? bmse010067 1 15 covalent SING C10 O17 ? bmse010067 1 16 covalent SING C11 C13 ? bmse010067 1 17 covalent SING C11 O18 ? bmse010067 1 18 covalent DOUB C12 O15 ? bmse010067 1 19 covalent SING C13 O16 ? bmse010067 1 20 covalent SING C1 H20 ? bmse010067 1 21 covalent SING C1 H21 ? bmse010067 1 22 covalent SING C1 H22 ? bmse010067 1 23 covalent SING C2 H23 ? bmse010067 1 24 covalent SING C2 H24 ? bmse010067 1 25 covalent SING C2 H25 ? bmse010067 1 26 covalent SING C3 H26 ? bmse010067 1 27 covalent SING C3 H27 ? bmse010067 1 28 covalent SING C3 H28 ? bmse010067 1 29 covalent SING C4 H29 ? bmse010067 1 30 covalent SING C4 H30 ? bmse010067 1 31 covalent SING C4 H31 ? bmse010067 1 32 covalent SING C5 H32 ? bmse010067 1 33 covalent SING C6 H33 ? bmse010067 1 34 covalent SING C7 H34 ? bmse010067 1 35 covalent SING O16 H35 ? bmse010067 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 yes USDA_NMR_database 130 "Compound Number" ? lignin_cw_compound_130 ? "matching entry" ? bmse010067 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 bmse010067 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010067 _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 lignin_cw_compound_130 "natural abundance" 1 $lignin_cw_compound_130 ? Solute Saturated ? ? 1 ? "Irwin A. Pearl" 2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one n/a bmse010067 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010067 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010067 _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 lignin_cw_compound_130 "natural abundance" 1 $lignin_cw_compound_130 ? Solute Saturated ? ? 1 ? "Irwin A. Pearl" 2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one n/a bmse010067 2 2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010067 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010067 _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 lignin_cw_compound_130 "natural abundance" 1 $lignin_cw_compound_130 ? Solute Saturated ? ? 1 ? "Irwin A. Pearl" 2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one n/a bmse010067 3 2 DMSO "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010067 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 bmse010067 _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 bmse010067 1 temperature 297 ? K bmse010067 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010067 _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 ? ? bmse010067 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010067 1 stop_ save_ save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010067 _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 bmse010067 _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 1H" no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010067 1 2 "1D 13C" no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010067 1 3 "1D 13C" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010067 1 4 "1D 13C" no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010067 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 bmse010067 _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 ? ? ? bmse010067 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010067 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 bmse010067 _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 ? ? ? bmse010067 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010067 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 bmse010067 _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 ? ? ? bmse010067 3 C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010067 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 bmse010067 _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 1H" 1 $sample_1 bmse010067 1 2 "1D 13C" 1 $sample_1 bmse010067 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 ? ? bmse010067 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 1 1 C1 C 13 17.44 ? ? 1 ? ? ? ? ? G ? bmse010067 1 2 ? 1 1 1 1 1 C2 C 13 20.78 ? ? 1 ? ? ? ? ? AcMe ? bmse010067 1 3 ? 1 1 1 1 1 C3 C 13 56.57 ? ? 1 ? ? ? ? ? OMe ? bmse010067 1 4 ? 1 1 1 1 1 C4 C 13 56.57 ? ? 1 ? ? ? ? ? OMe ? bmse010067 1 5 ? 1 1 1 1 1 C7 C 13 70.94 ? ? 1 ? ? ? ? ? B ? bmse010067 1 6 ? 1 1 1 1 1 C5 C 13 106.12 ? ? 1 ? ? ? ? ? 2 ? bmse010067 1 7 ? 1 1 1 1 1 C6 C 13 106.12 ? ? 1 ? ? ? ? ? 6 ? bmse010067 1 8 ? 1 1 1 1 1 C9 C 13 125.83 ? ? 1 ? ? ? ? ? 1 ? bmse010067 1 9 ? 1 1 1 1 1 C13 C 13 140.42 ? ? 1 ? ? ? ? ? 4 ? bmse010067 1 10 ? 1 1 1 1 1 C10 C 13 147.02 ? ? 1 ? ? ? ? ? 3 ? bmse010067 1 11 ? 1 1 1 1 1 C11 C 13 147.02 ? ? 1 ? ? ? ? ? 5 ? bmse010067 1 12 ? 1 1 1 1 1 C8 C 13 170.45 ? ? 1 ? ? ? ? ? AcC=O ? bmse010067 1 13 ? 1 1 1 1 1 C12 C 13 195.11 ? ? 1 ? ? ? ? ? A ? bmse010067 1 14 ? 1 1 1 1 1 H20 H 1 1.53 ? ? 1 ? ? ? ? ? G ? bmse010067 1 15 ? 1 1 1 1 1 H21 H 1 1.53 ? ? 1 ? ? ? ? ? G ? bmse010067 1 16 ? 1 1 1 1 1 H22 H 1 1.53 ? ? 1 ? ? ? ? ? G ? bmse010067 1 17 ? 1 1 1 1 1 H23 H 1 2.15 ? ? 1 ? ? ? ? ? AcMe ? bmse010067 1 18 ? 1 1 1 1 1 H24 H 1 2.15 ? ? 1 ? ? ? ? ? AcMe ? bmse010067 1 19 ? 1 1 1 1 1 H25 H 1 2.15 ? ? 1 ? ? ? ? ? AcMe ? bmse010067 1 20 ? 1 1 1 1 1 H26 H 1 3.94 ? ? 1 ? ? ? ? ? OMe ? bmse010067 1 21 ? 1 1 1 1 1 H27 H 1 3.94 ? ? 1 ? ? ? ? ? OMe ? bmse010067 1 22 ? 1 1 1 1 1 H28 H 1 3.94 ? ? 1 ? ? ? ? ? OMe ? bmse010067 1 23 ? 1 1 1 1 1 H29 H 1 3.94 ? ? 1 ? ? ? ? ? OMe ? bmse010067 1 24 ? 1 1 1 1 1 H30 H 1 3.94 ? ? 1 ? ? ? ? ? OMe ? bmse010067 1 25 ? 1 1 1 1 1 H31 H 1 3.94 ? ? 1 ? ? ? ? ? OMe ? bmse010067 1 26 ? 1 1 1 1 1 H34 H 1 5.96 ? ? 1 ? ? ? ? ? B ? bmse010067 1 27 ? 1 1 1 1 1 H32 H 1 7.24 ? ? 1 ? ? ? ? ? 2 ? bmse010067 1 28 ? 1 1 1 1 1 H33 H 1 7.24 ? ? 1 ? ? ? ? ? 6 ? bmse010067 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 bmse010067 _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 3 "1D 13C" 2 $sample_2 bmse010067 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 ? ? bmse010067 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 1 1 C1 C 13 17.77 ? ? 1 ? ? ? ? ? G ? bmse010067 2 2 ? 1 1 1 1 1 C2 C 13 20.63 ? ? 1 ? ? ? ? ? AcMe ? bmse010067 2 3 ? 1 1 1 1 1 C3 C 13 56.85 ? ? 1 ? ? ? ? ? OMe ? bmse010067 2 4 ? 1 1 1 1 1 C4 C 13 56.85 ? ? 1 ? ? ? ? ? OMe ? bmse010067 2 5 ? 1 1 1 1 1 C7 C 13 71.98 ? ? 1 ? ? ? ? ? B ? bmse010067 2 6 ? 1 1 1 1 1 C5 C 13 107.38 ? ? 1 ? ? ? ? ? 2 ? bmse010067 2 7 ? 1 1 1 1 1 C6 C 13 107.38 ? ? 1 ? ? ? ? ? 6 ? bmse010067 2 8 ? 1 1 1 1 1 C9 C 13 126.17 ? ? 1 ? ? ? ? ? 1 ? bmse010067 2 9 ? 1 1 1 1 1 C13 C 13 142.41 ? ? 1 ? ? ? ? ? 4 ? bmse010067 2 10 ? 1 1 1 1 1 C10 C 13 148.59 ? ? 1 ? ? ? ? ? 3 ? bmse010067 2 11 ? 1 1 1 1 1 C11 C 13 148.59 ? ? 1 ? ? ? ? ? 5 ? bmse010067 2 12 ? 1 1 1 1 1 C8 C 13 170.42 ? ? 1 ? ? ? ? ? AcC=O ? bmse010067 2 13 ? 1 1 1 1 1 C12 C 13 195.30 ? ? 1 ? ? ? ? ? A ? bmse010067 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 bmse010067 _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 bmse010067 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 ? ? bmse010067 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 1 1 C1 C 13 17.43 ? ? 1 ? ? ? ? ? G ? bmse010067 3 2 ? 1 1 1 1 1 C2 C 13 20.40 ? ? 1 ? ? ? ? ? AcMe ? bmse010067 3 3 ? 1 1 1 1 1 C3 C 13 56.22 ? ? 1 ? ? ? ? ? OMe ? bmse010067 3 4 ? 1 1 1 1 1 C4 C 13 56.22 ? ? 1 ? ? ? ? ? OMe ? bmse010067 3 5 ? 1 1 1 1 1 C7 C 13 71.15 ? ? 1 ? ? ? ? ? B ? bmse010067 3 6 ? 1 1 1 1 1 C5 C 13 106.43 ? ? 1 ? ? ? ? ? 2 ? bmse010067 3 7 ? 1 1 1 1 1 C6 C 13 106.43 ? ? 1 ? ? ? ? ? 6 ? bmse010067 3 8 ? 1 1 1 1 1 C9 C 13 124.02 ? ? 1 ? ? ? ? ? 1 ? bmse010067 3 9 ? 1 1 1 1 1 C13 C 13 141.67 ? ? 1 ? ? ? ? ? 4 ? bmse010067 3 10 ? 1 1 1 1 1 C10 C 13 147.75 ? ? 1 ? ? ? ? ? 3 ? bmse010067 3 11 ? 1 1 1 1 1 C11 C 13 147.75 ? ? 1 ? ? ? ? ? 5 ? bmse010067 3 12 ? 1 1 1 1 1 C8 C 13 169.70 ? ? 1 ? ? ? ? ? AcC=O ? bmse010067 3 13 ? 1 1 1 1 1 C12 C 13 194.63 ? ? 1 ? ? ? ? ? A ? bmse010067 3 stop_ save_