data_bmse010092 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010092 _Entry.Title lignin_cw_compound_161 _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2011-07-19 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2011-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE010092 _Entry.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_161 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 ? ? bmse010092 2 Mike Mozuch ? ? bmse010092 3 John Ralph ? ? bmse010092 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 bmse010092 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 bmse010092 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 bmse010092 '1H chemical shifts' 6 bmse010092 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _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' bmse010092 2 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010092 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010092 4 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010092 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010092 _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. ? bmse010092 1 2 John Ralph ? ? ? bmse010092 1 3 Larry Landucci ? L. ? bmse010092 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010092 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_161 _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_161 1 $lignin_cw_compound_161 yes native no no ? ? ? bmse010092 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_161 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_161 _Entity.Entry_ID bmse010092 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-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 bmse010092 1 stop_ save_ #################### # Natural source # #################### 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 bmse010092 _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_161 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010092 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse010092 _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_161 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010092 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010092 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name 1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/C11H14O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1 _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 O5' _Chem_comp.Formula_weight 226.22586 _Chem_comp.Formula_mono_iso_wt_nat 226.0841235599 _Chem_comp.Formula_mono_iso_wt_13C 237.1210267757 _Chem_comp.Formula_mono_iso_wt_15N 226.0841235599 _Chem_comp.Formula_mono_iso_wt_13C_15N 237.1210267757 _Chem_comp.Image_file_name bmse010092.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010092.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details Monomers _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 1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one synonym bmse010092 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1/C11H14O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,12-13H,6H2,1-2H3 ; INCHI na na bmse010092 1 InChI=1S/C11H14O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1 INCHI ALATIS 3.003 bmse010092 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 1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one Beilstein bmse010092 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical SMILES_STRING bmse010092 1 Isomeric SMILES_STRING bmse010092 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.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 ? C ? ? ? ? 316.5696 86.0000 ? ? ? 1 bmse010092 1 C2 ? C ? ? ? ? 205.7184 150.0000 ? ? ? 2 bmse010092 1 C3 ? C ? ? ? ? 316.5696 182.0000 ? ? ? 3 bmse010092 1 C4 ? C ? ? ? ? 316.5696 150.0000 ? ? ? 4 bmse010092 1 C5 ? C ? ? ? ? 261.1456 182.0000 ? ? ? 5 bmse010092 1 C6 ? C ? ? ? ? 316.5696 278.0000 ? ? ? 6 bmse010092 1 C7 ? C ? ? ? ? 288.8576 198.0000 ? ? ? 7 bmse010092 1 C8 ? C ? ? ? ? 316.5696 246.0000 ? ? ? 8 bmse010092 1 C9 ? C ? ? ? ? 288.8576 134.0000 ? ? ? 9 bmse010092 1 C10 ? C ? ? ? ? 261.1456 150.0000 ? ? ? 10 bmse010092 1 C11 ? C ? ? ? ? 288.8576 230.0000 ? ? ? 11 bmse010092 1 O12 ? O ? ? ? ? 344.2816 294.0000 ? ? ? 12 bmse010092 1 O13 ? O ? ? ? ? 344.2816 230.0000 ? ? ? 13 bmse010092 1 O14 ? O ? ? ? ? 261.1456 246.0000 ? ? ? 14 bmse010092 1 O15 ? O ? ? ? ? 288.8576 102.0000 ? ? ? 15 bmse010092 1 O16 ? O ? ? ? ? 233.4304 134.0000 ? ? ? 16 bmse010092 1 H17 ? H ? ? ? ? 306.6494 68.8182 ? ? ? 17 bmse010092 1 H19 ? H ? ? ? ? 333.7514 76.0798 ? ? ? 18 bmse010092 1 H18 ? H ? ? ? ? 326.4898 103.1818 ? ? ? 19 bmse010092 1 H20 ? H ? ? ? ? 215.6386 167.1818 ? ? ? 20 bmse010092 1 H21 ? H ? ? ? ? 188.5366 159.9202 ? ? ? 21 bmse010092 1 H22 ? H ? ? ? ? 195.7982 132.8182 ? ? ? 22 bmse010092 1 H23 ? H ? ? ? ? 333.7516 191.9199 ? ? ? 23 bmse010092 1 H24 ? H ? ? ? ? 333.7516 140.0801 ? ? ? 24 bmse010092 1 H25 ? H ? ? ? ? 243.9636 191.9199 ? ? ? 25 bmse010092 1 H26 ? H ? ? ? ? 309.7838 296.6434 ? ? ? 26 bmse010092 1 H27 ? H ? ? ? ? 297.0310 274.5547 ? ? ? 27 bmse010092 1 H28 ? H ? ? ? ? 333.7516 255.9199 ? ? ? 28 bmse010092 1 H29 ? H ? ? ? ? 361.4637 284.0802 ? ? ? 29 bmse010092 1 H30 ? H ? ? ? ? 344.2813 210.1600 ? ? ? 30 bmse010092 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 bmse010092 1 C2 C2 BMRB bmse010092 1 C3 C3 BMRB bmse010092 1 C4 C4 BMRB bmse010092 1 C5 C5 BMRB bmse010092 1 C6 C6 BMRB bmse010092 1 C7 C7 BMRB bmse010092 1 C8 C8 BMRB bmse010092 1 C9 C9 BMRB bmse010092 1 C10 C10 BMRB bmse010092 1 C11 C11 BMRB bmse010092 1 O12 O12 BMRB bmse010092 1 O13 O13 BMRB bmse010092 1 O14 O14 BMRB bmse010092 1 O15 O15 BMRB bmse010092 1 O16 O16 BMRB bmse010092 1 H17 H17 BMRB bmse010092 1 H19 H18 BMRB bmse010092 1 H18 H19 BMRB bmse010092 1 H20 H20 BMRB bmse010092 1 H21 H21 BMRB bmse010092 1 H22 H22 BMRB bmse010092 1 H23 H23 BMRB bmse010092 1 H24 H24 BMRB bmse010092 1 H25 H25 BMRB bmse010092 1 H26 H26 BMRB bmse010092 1 H27 H27 BMRB bmse010092 1 H28 H28 BMRB bmse010092 1 H29 H29 BMRB bmse010092 1 H30 H30 BMRB bmse010092 1 C1 C1 ALATIS bmse010092 1 C2 C2 ALATIS bmse010092 1 C3 C3 ALATIS bmse010092 1 C4 C4 ALATIS bmse010092 1 C5 C5 ALATIS bmse010092 1 C6 C6 ALATIS bmse010092 1 C7 C7 ALATIS bmse010092 1 C8 C8 ALATIS bmse010092 1 C9 C9 ALATIS bmse010092 1 C10 C10 ALATIS bmse010092 1 C11 C11 ALATIS bmse010092 1 O12 O12 ALATIS bmse010092 1 O13 O13 ALATIS bmse010092 1 O14 O14 ALATIS bmse010092 1 O15 O15 ALATIS bmse010092 1 O16 O16 ALATIS bmse010092 1 H17 H17 ALATIS bmse010092 1 H19 H19 ALATIS bmse010092 1 H18 H18 ALATIS bmse010092 1 H20 H20 ALATIS bmse010092 1 H21 H21 ALATIS bmse010092 1 H22 H22 ALATIS bmse010092 1 H23 H23 ALATIS bmse010092 1 H24 H24 ALATIS bmse010092 1 H25 H25 ALATIS bmse010092 1 H26 H26 ALATIS bmse010092 1 H27 H27 ALATIS bmse010092 1 H28 H28 ALATIS bmse010092 1 H29 H29 ALATIS bmse010092 1 H30 H30 ALATIS bmse010092 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 O15 ? bmse010092 1 2 covalent SING C2 O16 ? bmse010092 1 3 covalent DOUB C3 C4 ? bmse010092 1 4 covalent SING C3 C7 ? bmse010092 1 5 covalent SING C4 C9 ? bmse010092 1 6 covalent DOUB C5 C7 ? bmse010092 1 7 covalent SING C5 C10 ? bmse010092 1 8 covalent SING C6 C8 ? bmse010092 1 9 covalent SING C6 O12 ? bmse010092 1 10 covalent SING C7 C11 ? bmse010092 1 11 covalent SING C8 C11 ? bmse010092 1 12 covalent SING C8 O13 ? bmse010092 1 13 covalent DOUB C9 C10 ? bmse010092 1 14 covalent SING C9 O15 ? bmse010092 1 15 covalent SING C10 O16 ? bmse010092 1 16 covalent DOUB C11 O14 ? bmse010092 1 17 covalent SING C1 H17 ? bmse010092 1 18 covalent SING C1 H19 ? bmse010092 1 19 covalent SING C1 H18 ? bmse010092 1 20 covalent SING C2 H20 ? bmse010092 1 21 covalent SING C2 H21 ? bmse010092 1 22 covalent SING C2 H22 ? bmse010092 1 23 covalent SING C3 H23 ? bmse010092 1 24 covalent SING C4 H24 ? bmse010092 1 25 covalent SING C5 H25 ? bmse010092 1 26 covalent SING C6 H26 ? bmse010092 1 27 covalent SING C6 H27 ? bmse010092 1 28 covalent SING C8 H28 ? bmse010092 1 29 covalent SING O12 H29 ? bmse010092 1 30 covalent SING O13 H30 ? bmse010092 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 161 'Compound Number' ? 1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one ? 'matching entry' ? bmse010092 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 bmse010092 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010092 _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_161 'natural abundance' 1 $lignin_cw_compound_161 ? Solute Saturated ? ? 1 ? 'Mike Mozuch' 1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one n/a bmse010092 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010092 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010092 _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_161 'natural abundance' 1 $lignin_cw_compound_161 ? Solute Saturated ? ? 1 ? 'Mike Mozuch' 1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one n/a bmse010092 2 2 Acetone-d6 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010092 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse010092 _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 bmse010092 1 temperature 297 ? K bmse010092 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010092 _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 ? ? bmse010092 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010092 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010092 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010092 _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' yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010092 1 2 '1D 1H' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010092 1 3 '1D 13C' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010092 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse010092 _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 ? ? ? bmse010092 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010092 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse010092 _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 ? ? ? bmse010092 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010092 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 bmse010092 _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 bmse010092 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 ? ? bmse010092 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.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 56.11 ? ? 1 ? ? ? OMe ? bmse010092 1 2 ? 1 1 1 1 1 C2 C 13 56.21 ? ? 1 ? ? ? OMe ? bmse010092 1 3 ? 1 1 1 1 1 C6 C 13 65.95 ? ? 1 ? ? ? G ? bmse010092 1 4 ? 1 1 1 1 1 C8 C 13 74.17 ? ? 1 ? ? ? B ? bmse010092 1 5 ? 1 1 1 1 1 C5 C 13 110.34 ? ? 1 ? ? ? 2 ? bmse010092 1 6 ? 1 1 1 1 1 C4 C 13 110.77 ? ? 1 ? ? ? 5 ? bmse010092 1 7 ? 1 1 1 1 1 C3 C 13 123.46 ? ? 1 ? ? ? 6 ? bmse010092 1 8 ? 1 1 1 1 1 C7 C 13 126.55 ? ? 1 ? ? ? 1 ? bmse010092 1 9 ? 1 1 1 1 1 C10 C 13 149.52 ? ? 1 ? ? ? 3 ? bmse010092 1 10 ? 1 1 1 1 1 C9 C 13 154.42 ? ? 1 ? ? ? 4 ? bmse010092 1 11 ? 1 1 1 1 1 C11 C 13 197.65 ? ? 1 ? ? ? A ? bmse010092 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### 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 bmse010092 _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 bmse010092 2 3 '1D 13C' 2 $sample_2 bmse010092 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 ? ? bmse010092 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.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 56.20 ? ? 1 ? ? ? OMe ? bmse010092 2 2 ? 1 1 1 1 1 C2 C 13 56.28 ? ? 1 ? ? ? OMe ? bmse010092 2 3 ? 1 1 1 1 1 C6 C 13 66.30 ? ? 1 ? ? ? G ? bmse010092 2 4 ? 1 1 1 1 1 C8 C 13 75.28 ? ? 1 ? ? ? B ? bmse010092 2 5 ? 1 1 1 1 1 C5 C 13 111.64 ? ? 1 ? ? ? 2 ? bmse010092 2 6 ? 1 1 1 1 1 C4 C 13 112.03 ? ? 1 ? ? ? 5 ? bmse010092 2 7 ? 1 1 1 1 1 C3 C 13 124.23 ? ? 1 ? ? ? 6 ? bmse010092 2 8 ? 1 1 1 1 1 C7 C 13 128.45 ? ? 1 ? ? ? 1 ? bmse010092 2 9 ? 1 1 1 1 1 C10 C 13 150.28 ? ? 1 ? ? ? 3 ? bmse010092 2 10 ? 1 1 1 1 1 C9 C 13 155.09 ? ? 1 ? ? ? 4 ? bmse010092 2 11 ? 1 1 1 1 1 C11 C 13 199.22 ? ? 1 ? ? ? A ? bmse010092 2 12 ? 1 1 1 1 1 H21 H 1 3.89 ? ? 1 ? ? ? OMe ? bmse010092 2 13 ? 1 1 1 1 1 H22 H 1 3.89 ? ? 1 ? ? ? OMe ? bmse010092 2 14 ? 1 1 1 1 1 H23 H 1 3.89 ? ? 1 ? ? ? OMe ? bmse010092 2 15 ? 1 1 1 1 1 H17 H 1 3.92 ? ? 1 ? ? ? OMe ? bmse010092 2 16 ? 1 1 1 1 1 H19 H 1 3.92 ? ? 1 ? ? ? OMe ? bmse010092 2 17 ? 1 1 1 1 1 H18 H 1 3.92 ? ? 1 ? ? ? OMe ? bmse010092 2 18 ? 1 1 1 1 1 H28 H 1 5.13 ? ? 1 ? ? ? B ? bmse010092 2 19 ? 1 1 1 1 1 H24 H 1 7.08 ? ? 1 ? ? ? 5 ? bmse010092 2 20 ? 1 1 1 1 1 H25 H 1 7.55 ? ? 1 ? ? ? 2 ? bmse010092 2 21 ? 1 1 1 1 1 H23 H 1 7.71 ? ? 1 ? ? ? 6 ? bmse010092 2 stop_ save_