data_bmse010519 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010519 _Entry.Title lignin_cw_compound_168 _Entry.Version_type original _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2013-01-09 _Entry.Last_release_date 2013-01-17 _Entry.Original_release_date 2013-01-17 _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.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_168 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 John Ralph ? ? bmse010519 2 Sally Ralph ? ? bmse010519 3 Shingo Kawai ? ? bmse010519 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 bmse010519 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 bmse010519 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 39 bmse010519 "1H chemical shifts" 11 bmse010519 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2013-01-17 2009-05-26 original BMRB "Original spectra from MMC" bmse010519 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010519 _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. ? bmse010519 1 2 John Ralph ? ? ? bmse010519 1 3 Larry Landucci ? L. ? bmse010519 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010519 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_168 _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_168 1 $lignin_cw_compound_168 yes native no no ? ? ? bmse010519 1 stop_ save_ save_lignin_cw_compound_168 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_168 _Entity.Entry_ID bmse010519 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_168 _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 bmse010519 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 bmse010519 _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_168 . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010519 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 bmse010519 _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_168 . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010519 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010519 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_168 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010519 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C18H20O6/c1-22-15-8-5-13(9-16(15)23-2)18(21)17(11-20)24-14-6-3-12(10-19)4-7-14/h3-10,17-18,20-21H,11H2,1-2H3 ; _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 'C18 H20 O6' _Chem_comp.Formula_weight 332.3478 _Chem_comp.Formula_mono_iso_wt_nat 332.1259883746 _Chem_comp.Formula_mono_iso_wt_13C 350.186375455 _Chem_comp.Formula_mono_iso_wt_15N 332.1259883746 _Chem_comp.Formula_mono_iso_wt_13C_15N 350.186375455 _Chem_comp.Image_file_name standards/lignin_cw_compound_168/lit/jr_168.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_168/lit/jr_168.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 1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol synonym bmse010519 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-(4-carboxymethylphenoxy)propan-1,3-diol Beilstein bmse010519 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)C=O)O)OC bmse010519 1 Isomeric COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)C=O)O)OC bmse010519 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 ? C ? ? ? ? 275.0000 46.0000 ? ? ? bmse010519 1 C2 ? C ? ? ? ? 164.1488 110.0000 ? ? ? bmse010519 1 C3 ? C ? ? ? ? 358.1392 254.0000 ? ? ? bmse010519 1 C4 ? C ? ? ? ? 330.4272 302.0000 ? ? ? bmse010519 1 C5 ? C ? ? ? ? 275.0000 142.0000 ? ? ? bmse010519 1 C6 ? C ? ? ? ? 330.4272 238.0000 ? ? ? bmse010519 1 C7 ? C ? ? ? ? 302.7120 286.0000 ? ? ? bmse010519 1 C8 ? C ? ? ? ? 275.0000 110.0000 ? ? ? bmse010519 1 C9 ? C ? ? ? ? 219.5760 142.0000 ? ? ? bmse010519 1 C10 ? C ? ? ? ? 385.8512 302.0000 ? ? ? bmse010519 1 C11 ? C ? ? ? ? 302.7120 190.0000 ? ? ? bmse010519 1 C12 ? C ? ? ? ? 358.1392 286.0000 ? ? ? bmse010519 1 C13 ? C ? ? ? ? 247.2880 158.0000 ? ? ? bmse010519 1 C14 ? C ? ? ? ? 302.7120 254.0000 ? ? ? bmse010519 1 C15 ? C ? ? ? ? 247.2880 94.0000 ? ? ? bmse010519 1 C16 ? C ? ? ? ? 219.5760 110.0000 ? ? ? bmse010519 1 C17 ? C ? ? ? ? 275.0000 206.0000 ? ? ? bmse010519 1 C18 ? C ? ? ? ? 247.2880 190.0000 ? ? ? bmse010519 1 O19 ? O ? ? ? ? 385.8512 334.0000 ? ? ? bmse010519 1 O20 ? O ? ? ? ? 330.4272 206.0000 ? ? ? bmse010519 1 O21 ? O ? ? ? ? 219.5760 206.0000 ? ? ? bmse010519 1 O22 ? O ? ? ? ? 247.2880 62.0000 ? ? ? bmse010519 1 O23 ? O ? ? ? ? 191.8608 94.0000 ? ? ? bmse010519 1 O24 ? O ? ? ? ? 275.0000 238.0000 ? ? ? bmse010519 1 H25 ? H ? ? ? ? 265.0798 28.8182 ? ? ? bmse010519 1 H26 ? H ? ? ? ? 292.1818 36.0798 ? ? ? bmse010519 1 H27 ? H ? ? ? ? 284.9202 63.1818 ? ? ? bmse010519 1 H28 ? H ? ? ? ? 174.0690 127.1818 ? ? ? bmse010519 1 H29 ? H ? ? ? ? 146.9670 119.9202 ? ? ? bmse010519 1 H30 ? H ? ? ? ? 154.2286 92.8182 ? ? ? bmse010519 1 H31 ? H ? ? ? ? 375.3212 244.0801 ? ? ? bmse010519 1 H32 ? H ? ? ? ? 330.4277 321.8400 ? ? ? bmse010519 1 H33 ? H ? ? ? ? 292.1820 151.9199 ? ? ? bmse010519 1 H34 ? H ? ? ? ? 330.4277 218.1600 ? ? ? bmse010519 1 H35 ? H ? ? ? ? 285.5302 295.9203 ? ? ? bmse010519 1 H36 ? H ? ? ? ? 292.1820 100.0801 ? ? ? bmse010519 1 H37 ? H ? ? ? ? 202.3940 151.9199 ? ? ? bmse010519 1 H38 ? H ? ? ? ? 403.0332 292.0801 ? ? ? bmse010519 1 H39 ? H ? ? ? ? 289.9588 174.8019 ? ? ? bmse010519 1 H40 ? H ? ? ? ? 315.4645 174.8013 ? ? ? bmse010519 1 H41 ? H ? ? ? ? 292.1820 215.9199 ? ? ? bmse010519 1 H42 ? H ? ? ? ? 230.1060 180.0801 ? ? ? bmse010519 1 H43 ? H ? ? ? ? 347.6088 196.0794 ? ? ? bmse010519 1 H44 ? H ? ? ? ? 219.5763 225.8400 ? ? ? bmse010519 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 ? bmse010519 1 C2 C2 ? bmse010519 1 C3 C3 ? bmse010519 1 C4 C4 ? bmse010519 1 C5 C5 ? bmse010519 1 C6 C6 ? bmse010519 1 C7 C7 ? bmse010519 1 C8 C8 ? bmse010519 1 C9 C9 ? bmse010519 1 C10 C10 ? bmse010519 1 C11 C11 ? bmse010519 1 C12 C12 ? bmse010519 1 C13 C13 ? bmse010519 1 C14 C14 ? bmse010519 1 C15 C15 ? bmse010519 1 C16 C16 ? bmse010519 1 C17 C17 ? bmse010519 1 C18 C18 ? bmse010519 1 O19 O19 ? bmse010519 1 O20 O20 ? bmse010519 1 O21 O21 ? bmse010519 1 O22 O22 ? bmse010519 1 O23 O23 ? bmse010519 1 O24 O24 ? bmse010519 1 H25 H25 ? bmse010519 1 H26 H26 ? bmse010519 1 H27 H27 ? bmse010519 1 H28 H28 ? bmse010519 1 H29 H29 ? bmse010519 1 H30 H30 ? bmse010519 1 H31 H31 ? bmse010519 1 H32 H32 ? bmse010519 1 H33 H33 ? bmse010519 1 H34 H34 ? bmse010519 1 H35 H35 ? bmse010519 1 H36 H36 ? bmse010519 1 H37 H37 ? bmse010519 1 H38 H38 ? bmse010519 1 H39 H39 ? bmse010519 1 H40 H40 ? bmse010519 1 H41 H41 ? bmse010519 1 H42 H42 ? bmse010519 1 H43 H43 ? bmse010519 1 H44 H44 ? bmse010519 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 O22 ? bmse010519 1 2 covalent SING C2 O23 ? bmse010519 1 3 covalent SING C3 C6 ? bmse010519 1 4 covalent DOUB C3 C12 ? bmse010519 1 5 covalent DOUB C4 C7 ? bmse010519 1 6 covalent SING C4 C12 ? bmse010519 1 7 covalent DOUB C5 C8 ? bmse010519 1 8 covalent SING C5 C13 ? bmse010519 1 9 covalent DOUB C6 C14 ? bmse010519 1 10 covalent SING C7 C14 ? bmse010519 1 11 covalent SING C8 C15 ? bmse010519 1 12 covalent DOUB C9 C13 ? bmse010519 1 13 covalent SING C9 C16 ? bmse010519 1 14 covalent SING C10 C12 ? bmse010519 1 15 covalent DOUB C10 O19 ? bmse010519 1 16 covalent SING C11 C17 ? bmse010519 1 17 covalent SING C11 O20 ? bmse010519 1 18 covalent SING C13 C18 ? bmse010519 1 19 covalent SING C14 O24 ? bmse010519 1 20 covalent DOUB C15 C16 ? bmse010519 1 21 covalent SING C15 O22 ? bmse010519 1 22 covalent SING C16 O23 ? bmse010519 1 23 covalent SING C17 C18 ? bmse010519 1 24 covalent SING C17 O24 ? bmse010519 1 25 covalent SING C18 O21 ? bmse010519 1 26 covalent SING C1 H25 ? bmse010519 1 27 covalent SING C1 H26 ? bmse010519 1 28 covalent SING C1 H27 ? bmse010519 1 29 covalent SING C2 H28 ? bmse010519 1 30 covalent SING C2 H29 ? bmse010519 1 31 covalent SING C2 H30 ? bmse010519 1 32 covalent SING C3 H31 ? bmse010519 1 33 covalent SING C4 H32 ? bmse010519 1 34 covalent SING C5 H33 ? bmse010519 1 35 covalent SING C6 H34 ? bmse010519 1 36 covalent SING C7 H35 ? bmse010519 1 37 covalent SING C8 H36 ? bmse010519 1 38 covalent SING C9 H37 ? bmse010519 1 39 covalent SING C10 H38 ? bmse010519 1 40 covalent SING C11 H39 ? bmse010519 1 41 covalent SING C11 H40 ? bmse010519 1 42 covalent SING C17 H41 ? bmse010519 1 43 covalent SING C18 H42 ? bmse010519 1 44 covalent SING O20 H43 ? bmse010519 1 45 covalent SING O21 H44 ? bmse010519 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 168 "Compound Number" ? 1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol ? "matching entry" ? bmse010519 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 bmse010519 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010519 _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 1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol "natural abundance" 1 $lignin_cw_compound_168 ? Solute Saturated ? ? 1 ? "John Ralph Lab" 1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol n/a bmse010519 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010519 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010519 _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 1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol "natural abundance" 1 $lignin_cw_compound_168 ? Solute Saturated ? ? 1 ? "John Ralph Lab" 1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol n/a bmse010519 2 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010519 2 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 bmse010519 _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 1 297 ? K bmse010519 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010519 _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 ? ? bmse010519 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010519 1 stop_ save_ save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010519 _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 bmse010519 _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" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010519 1 2 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010519 1 3 "1D 13C" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010519 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 bmse010519 _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 ? ? ? bmse010519 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010519 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 bmse010519 _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 ? ? ? bmse010519 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010519 2 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 bmse010519 _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 bmse010519 1 2 "1D 13C" 1 $sample_1 bmse010519 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 ? ? bmse010519 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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 C1 C 13 55.87 ? ? 1 ? ? ? OMe ? bmse010519 1 2 1 1 1 C2 C 13 55.87 ? ? 1 ? ? ? OMe ? bmse010519 1 3 1 1 1 C11 C 13 61.71 ? ? 1 ? ? ? G ? bmse010519 1 4 1 1 1 C18 C 13 74.04 ? ? 1 ? ? ? A ? bmse010519 1 5 1 1 1 C17 C 13 81.49 ? ? 1 ? ? ? B ? bmse010519 1 6 1 1 1 C9 C 13 109.66 ? ? 1 ? ? ? A2 ? bmse010519 1 7 1 1 1 C8 C 13 111.06 ? ? 1 ? ? ? A5 ? bmse010519 1 8 1 1 1 C6 C 13 116.00 ? ? 1 ? ? ? B3 ? bmse010519 1 9 1 1 1 C7 C 13 116.00 ? ? 1 ? ? ? B5 ? bmse010519 1 10 1 1 1 C5 C 13 119.16 ? ? 1 ? ? ? A6 ? bmse010519 1 11 1 1 1 C13 C 13 130.24 ? ? 1 ? ? ? A1 ? bmse010519 1 12 1 1 1 C3 C 13 131.94 ? ? 1 ? ? ? B2 ? bmse010519 1 13 1 1 1 C4 C 13 131.94 ? ? 1 ? ? ? B6 ? bmse010519 1 14 1 1 1 C12 C 13 132.82 ? ? 1 ? ? ? B1 ? bmse010519 1 15 1 1 1 C16 C 13 148.82 ? ? 1 ? ? ? A3 ? bmse010519 1 16 1 1 1 C15 C 13 149.00 ? ? 1 ? ? ? A4 ? bmse010519 1 17 1 1 1 C14 C 13 162.93 ? ? 1 ? ? ? B4 ? bmse010519 1 18 1 1 1 C10 C 13 190.78 ? ? 1 ? ? ? BA ? bmse010519 1 19 1 1 1 C11 C 13 61.37 ? ? 1 ? ? ? G "Minor isomer" bmse010519 1 20 1 1 1 C18 C 13 73.62 ? ? 1 ? ? ? A "Minor isomer" bmse010519 1 21 1 1 1 C17 C 13 82.58 ? ? 1 ? ? ? B "Minor isomer" bmse010519 1 22 1 1 1 H25 H 1 3.82 ? ? 1 ? ? ? OMe ? bmse010519 1 23 1 1 1 H26 H 1 3.82 ? ? 1 ? ? ? OMe ? bmse010519 1 24 1 1 1 H27 H 1 3.82 ? ? 1 ? ? ? OMe ? bmse010519 1 25 1 1 1 H28 H 1 3.82 ? ? 1 ? ? ? OMe ? bmse010519 1 26 1 1 1 H29 H 1 3.82 ? ? 1 ? ? ? OMe ? bmse010519 1 27 1 1 1 H30 H 1 3.82 ? ? 1 ? ? ? OMe ? bmse010519 1 28 1 1 1 H41 H 1 4.54 ? ? 1 ? ? ? B ? bmse010519 1 29 1 1 1 H42 H 1 4.99 ? ? 1 ? ? ? A ? bmse010519 1 30 1 1 1 H31 H 1 7.72 ? ? 1 ? ? ? B2 ? bmse010519 1 31 1 1 1 H32 H 1 7.72 ? ? 1 ? ? ? B6 ? bmse010519 1 32 1 1 1 H38 H 1 9.78 ? ? 1 ? ? ? BA ? bmse010519 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 bmse010519 _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 bmse010519 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 ? ? bmse010519 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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 C1 C 13 56.03 ? ? 1 ? ? ? OMe ? bmse010519 2 2 1 1 1 C2 C 13 56.03 ? ? 1 ? ? ? OMe ? bmse010519 2 3 1 1 1 C11 C 13 62.00 ? ? 1 ? ? ? G ? bmse010519 2 4 1 1 1 C18 C 13 73.55 ? ? 1 ? ? ? A ? bmse010519 2 5 1 1 1 C17 C 13 83.70 ? ? 1 ? ? ? B ? bmse010519 2 6 1 1 1 C9 C 13 111.84 ? ? 1 ? ? ? A2 ? bmse010519 2 7 1 1 1 C8 C 13 112.22 ? ? 1 ? ? ? A5 ? bmse010519 2 8 1 1 1 C6 C 13 116.94 ? ? 1 ? ? ? B3 ? bmse010519 2 9 1 1 1 C7 C 13 116.94 ? ? 1 ? ? ? B5 ? bmse010519 2 10 1 1 1 C5 C 13 120.09 ? ? 1 ? ? ? A6 ? bmse010519 2 11 1 1 1 C13 C 13 130.89 ? ? 1 ? ? ? A1 ? bmse010519 2 12 1 1 1 C3 C 13 132.18 ? ? 1 ? ? ? B2 ? bmse010519 2 13 1 1 1 C4 C 13 132.18 ? ? 1 ? ? ? B6 ? bmse010519 2 14 1 1 1 C12 C 13 135.16 ? ? 1 ? ? ? B1 ? bmse010519 2 15 1 1 1 C16 C 13 149.63 ? ? 1 ? ? ? A3 ? bmse010519 2 16 1 1 1 C15 C 13 149.93 ? ? 1 ? ? ? A4 ? bmse010519 2 17 1 1 1 C14 C 13 164.83 ? ? 1 ? ? ? B4 ? bmse010519 2 18 1 1 1 C10 C 13 191.01 ? ? 1 ? ? ? BA ? bmse010519 2 stop_ save_