data_bmse010465 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010465 _Entry.Title lignin_cw_compound_2021 _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_2021 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 ? ? bmse010465 2 Sally Ralph ? ? bmse010465 3 Stephane Quideau ? ? bmse010465 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 bmse010465 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse010465 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 20 bmse010465 "1H chemical shifts" 18 bmse010465 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" bmse010465 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010465 _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. ? bmse010465 1 2 John Ralph ? ? ? bmse010465 1 3 Larry Landucci ? L. ? bmse010465 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010465 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_2021 _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_2021 1 $lignin_cw_compound_2021 yes native no no ? ? ? bmse010465 1 stop_ save_ save_lignin_cw_compound_2021 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_2021 _Entity.Entry_ID bmse010465 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_2021 _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 bmse010465 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 bmse010465 _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_2021 . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010465 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 bmse010465 _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_2021 . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010465 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010465 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_2021 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010465 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+ ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H20 O6' _Chem_comp.Formula_weight 356.3692 _Chem_comp.Formula_mono_iso_wt_nat 356.1259883746 _Chem_comp.Formula_mono_iso_wt_13C 376.1930851306 _Chem_comp.Formula_mono_iso_wt_15N 356.1259883746 _Chem_comp.Formula_mono_iso_wt_13C_15N 376.1930851306 _Chem_comp.Image_file_name standards/lignin_cw_compound_2021/lit/jr_2021.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_2021/lit/jr_2021.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "3-[2-(4-Hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-2,3-dihydrobenzofuran-5-yl] prop-2-enal" synonym bmse010465 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID "3-[2-(4-Hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-2,3-dihydrobenzofuran-5-yl] prop-2-enal" Beilstein bmse010465 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=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CC=O)OC)O3)O bmse010465 1 Isomeric COC1=C(C=CC(=C1)C3C(CO)C2=C(C(=CC(=C2)C=CC=O)OC)O3)O bmse010465 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 ? ? ? ? 398.6160 108.4384 ? ? ? bmse010465 1 C2 ? C ? ? ? ? 214.2352 111.5776 ? ? ? bmse010465 1 C3 ? C ? ? ? ? 158.8112 207.5776 ? ? ? bmse010465 1 C4 ? C ? ? ? ? 186.5232 223.5776 ? ? ? bmse010465 1 C5 ? C ? ? ? ? 366.6160 219.2896 ? ? ? bmse010465 1 C6 ? C ? ? ? ? 398.6160 219.2896 ? ? ? bmse010465 1 C7 ? C ? ? ? ? 131.0960 223.5776 ? ? ? bmse010465 1 C8 ? C ? ? ? ? 241.9472 223.5776 ? ? ? bmse010465 1 C9 ? C ? ? ? ? 214.2352 175.5776 ? ? ? bmse010465 1 C10 ? C ? ? ? ? 366.6160 163.8624 ? ? ? bmse010465 1 C11 ? C ? ? ? ? 309.8800 247.7440 ? ? ? bmse010465 1 C12 ? C ? ? ? ? 214.2352 207.5776 ? ? ? bmse010465 1 C13 ? C ? ? ? ? 350.6160 191.5776 ? ? ? bmse010465 1 C14 ? C ? ? ? ? 269.6624 207.5776 ? ? ? bmse010465 1 C15 ? C ? ? ? ? 299.9408 217.3280 ? ? ? bmse010465 1 C16 ? C ? ? ? ? 414.6160 191.5776 ? ? ? bmse010465 1 C17 ? C ? ? ? ? 398.6160 163.8624 ? ? ? bmse010465 1 C18 ? C ? ? ? ? 241.9472 159.5776 ? ? ? bmse010465 1 C19 ? C ? ? ? ? 318.6160 191.5776 ? ? ? bmse010465 1 C20 ? C ? ? ? ? 269.6624 175.5776 ? ? ? bmse010465 1 O21 ? O ? ? ? ? 103.3840 207.5776 ? ? ? bmse010465 1 O22 ? O ? ? ? ? 288.5104 271.5616 ? ? ? bmse010465 1 O23 ? O ? ? ? ? 446.6160 191.5776 ? ? ? bmse010465 1 O24 ? O ? ? ? ? 414.6160 136.1504 ? ? ? bmse010465 1 O25 ? O ? ? ? ? 241.9472 127.5776 ? ? ? bmse010465 1 O26 ? O ? ? ? ? 299.9408 165.8240 ? ? ? bmse010465 1 H27 ? H ? ? ? ? 381.4342 118.3586 ? ? ? bmse010465 1 H28 ? H ? ? ? ? 388.6958 91.2566 ? ? ? bmse010465 1 H29 ? H ? ? ? ? 415.7978 98.5182 ? ? ? bmse010465 1 H30 ? H ? ? ? ? 204.3150 128.7594 ? ? ? bmse010465 1 H31 ? H ? ? ? ? 197.0534 101.6574 ? ? ? bmse010465 1 H32 ? H ? ? ? ? 224.1554 94.3958 ? ? ? bmse010465 1 H33 ? H ? ? ? ? 158.8117 187.7376 ? ? ? bmse010465 1 H34 ? H ? ? ? ? 186.5232 243.4176 ? ? ? bmse010465 1 H35 ? H ? ? ? ? 356.6961 236.4716 ? ? ? bmse010465 1 H36 ? H ? ? ? ? 408.5359 236.4716 ? ? ? bmse010465 1 H37 ? H ? ? ? ? 131.0955 243.4176 ? ? ? bmse010465 1 H38 ? H ? ? ? ? 241.9467 243.4176 ? ? ? bmse010465 1 H39 ? H ? ? ? ? 197.0532 165.6577 ? ? ? bmse010465 1 H40 ? H ? ? ? ? 356.6957 146.6806 ? ? ? bmse010465 1 H41 ? H ? ? ? ? 327.3818 238.3998 ? ? ? bmse010465 1 H42 ? H ? ? ? ? 322.1218 263.3569 ? ? ? bmse010465 1 H43 ? H ? ? ? ? 319.5404 220.4069 ? ? ? bmse010465 1 H44 ? H ? ? ? ? 327.6307 209.2513 ? ? ? bmse010465 1 H45 ? H ? ? ? ? 294.6745 290.4197 ? ? ? bmse010465 1 H46 ? H ? ? ? ? 456.5360 174.3957 ? ? ? bmse010465 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 ? bmse010465 1 C2 C2 ? bmse010465 1 C3 C3 ? bmse010465 1 C4 C4 ? bmse010465 1 C5 C5 ? bmse010465 1 C6 C6 ? bmse010465 1 C7 C7 ? bmse010465 1 C8 C8 ? bmse010465 1 C9 C9 ? bmse010465 1 C10 C10 ? bmse010465 1 C11 C11 ? bmse010465 1 C12 C12 ? bmse010465 1 C13 C13 ? bmse010465 1 C14 C14 ? bmse010465 1 C15 C15 ? bmse010465 1 C16 C16 ? bmse010465 1 C17 C17 ? bmse010465 1 C18 C18 ? bmse010465 1 C19 C19 ? bmse010465 1 C20 C20 ? bmse010465 1 O21 O21 ? bmse010465 1 O22 O22 ? bmse010465 1 O23 O23 ? bmse010465 1 O24 O24 ? bmse010465 1 O25 O25 ? bmse010465 1 O26 O26 ? bmse010465 1 H27 H27 ? bmse010465 1 H28 H28 ? bmse010465 1 H29 H29 ? bmse010465 1 H30 H30 ? bmse010465 1 H31 H31 ? bmse010465 1 H32 H32 ? bmse010465 1 H33 H33 ? bmse010465 1 H34 H34 ? bmse010465 1 H35 H35 ? bmse010465 1 H36 H36 ? bmse010465 1 H37 H37 ? bmse010465 1 H38 H38 ? bmse010465 1 H39 H39 ? bmse010465 1 H40 H40 ? bmse010465 1 H41 H41 ? bmse010465 1 H42 H42 ? bmse010465 1 H43 H43 ? bmse010465 1 H44 H44 ? bmse010465 1 H45 H45 ? bmse010465 1 H46 H46 ? bmse010465 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 O24 ? bmse010465 1 2 covalent SING C2 O25 ? bmse010465 1 3 covalent DOUB C3 C4 ? bmse010465 1 4 covalent SING C3 C7 ? bmse010465 1 5 covalent SING C4 C12 ? bmse010465 1 6 covalent DOUB C5 C6 ? bmse010465 1 7 covalent SING C5 C13 ? bmse010465 1 8 covalent SING C6 C16 ? bmse010465 1 9 covalent DOUB C7 O21 ? bmse010465 1 10 covalent DOUB C8 C12 ? bmse010465 1 11 covalent SING C8 C14 ? bmse010465 1 12 covalent SING C9 C12 ? bmse010465 1 13 covalent DOUB C9 C18 ? bmse010465 1 14 covalent DOUB C10 C13 ? bmse010465 1 15 covalent SING C10 C17 ? bmse010465 1 16 covalent SING C11 C15 ? bmse010465 1 17 covalent SING C11 O22 ? bmse010465 1 18 covalent SING C13 C19 ? bmse010465 1 19 covalent SING C14 C15 ? bmse010465 1 20 covalent DOUB C14 C20 ? bmse010465 1 21 covalent SING C15 C19 ? bmse010465 1 22 covalent DOUB C16 C17 ? bmse010465 1 23 covalent SING C16 O23 ? bmse010465 1 24 covalent SING C17 O24 ? bmse010465 1 25 covalent SING C18 C20 ? bmse010465 1 26 covalent SING C18 O25 ? bmse010465 1 27 covalent SING C19 O26 ? bmse010465 1 28 covalent SING C20 O26 ? bmse010465 1 29 covalent SING C1 H27 ? bmse010465 1 30 covalent SING C1 H28 ? bmse010465 1 31 covalent SING C1 H29 ? bmse010465 1 32 covalent SING C2 H30 ? bmse010465 1 33 covalent SING C2 H31 ? bmse010465 1 34 covalent SING C2 H32 ? bmse010465 1 35 covalent SING C3 H33 ? bmse010465 1 36 covalent SING C4 H34 ? bmse010465 1 37 covalent SING C5 H35 ? bmse010465 1 38 covalent SING C6 H36 ? bmse010465 1 39 covalent SING C7 H37 ? bmse010465 1 40 covalent SING C8 H38 ? bmse010465 1 41 covalent SING C9 H39 ? bmse010465 1 42 covalent SING C10 H40 ? bmse010465 1 43 covalent SING C11 H41 ? bmse010465 1 44 covalent SING C11 H42 ? bmse010465 1 45 covalent SING C15 H43 ? bmse010465 1 46 covalent SING C19 H44 ? bmse010465 1 47 covalent SING O22 H45 ? bmse010465 1 48 covalent SING O23 H46 ? bmse010465 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 2021 "Compound Number" ? lignin_cw_compound_2021 ? "matching entry" ? bmse010465 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 bmse010465 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010465 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "3-[2-(4-Hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-2,3-dihydrobenzofuran-5-yl] prop-2-enal" "natural abundance" 1 $lignin_cw_compound_2021 ? Solute Saturated ? ? 1 ? "John Ralph Lab" "3-[2-(4-Hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-2,3-dihydrobenzofuran-5-yl] prop-2-enal" n/a bmse010465 1 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010465 1 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 bmse010465 _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 bmse010465 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010465 _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 ? ? bmse010465 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010465 1 stop_ save_ save_Bruker_360 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_360 _NMR_spectrometer.Entry_ID bmse010465 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Field_strength 360 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010465 _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_360 ? ? bmse010465 1 2 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010465 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 bmse010465 _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 Acetone-d6 "residual solvent methyl proton" ppm 2.04 internal direct 1.000000000 ? ? ? bmse010465 1 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010465 1 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 bmse010465 _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 bmse010465 1 2 "1D 13C" 1 $sample_1 bmse010465 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 ? ? bmse010465 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 C15 C 13 54.25 ? ? 1 ? ? ? B ? bmse010465 1 2 1 1 1 C1 C 13 56.29 ? ? 1 ? ? ? A3OMe ? bmse010465 1 3 1 1 1 C2 C 13 56.46 ? ? 1 ? ? ? B3OMe ? bmse010465 1 4 1 1 1 C11 C 13 64.32 ? ? 1 ? ? ? G ? bmse010465 1 5 1 1 1 C19 C 13 89.39 ? ? 1 ? ? ? A ? bmse010465 1 6 1 1 1 C10 C 13 110.59 ? ? 1 ? ? ? A2 ? bmse010465 1 7 1 1 1 C9 C 13 113.56 ? ? 1 ? ? ? B2 ? bmse010465 1 8 1 1 1 C6 C 13 115.76 ? ? 1 ? ? ? A5 ? bmse010465 1 9 1 1 1 C8 C 13 119.64 ? ? 1 ? ? ? B6 ? bmse010465 1 10 1 1 1 C5 C 13 119.73 ? ? 1 ? ? ? A6 ? bmse010465 1 11 1 1 1 C3 C 13 127.14 ? ? 1 ? ? ? BB ? bmse010465 1 12 1 1 1 C14 C 13 129.00 ? ? 1 ? ? ? B5 ? bmse010465 1 13 1 1 1 C12 C 13 131.24 ? ? 1 ? ? ? B1 ? bmse010465 1 14 1 1 1 C13 C 13 133.75 ? ? 1 ? ? ? A1 ? bmse010465 1 15 1 1 1 C18 C 13 145.65 ? ? 1 ? ? ? B3 ? bmse010465 1 16 1 1 1 C16 C 13 147.55 ? ? 1 ? ? ? A4 ? bmse010465 1 17 1 1 1 C17 C 13 148.46 ? ? 1 ? ? ? A3 ? bmse010465 1 18 1 1 1 C20 C 13 152.41 ? ? 1 ? ? ? B4 ? bmse010465 1 19 1 1 1 C4 C 13 154.10 ? ? 1 ? ? ? BA ? bmse010465 1 20 1 1 1 C7 C 13 193.77 ? ? 1 ? ? ? BG ? bmse010465 1 21 1 1 1 H43 H 1 3.61 ? ? 1 ? ? ? B ? bmse010465 1 22 1 1 1 H27 H 1 3.82 ? ? 1 ? ? ? A3OMe ? bmse010465 1 23 1 1 1 H28 H 1 3.82 ? ? 1 ? ? ? A3OMe ? bmse010465 1 24 1 1 1 H29 H 1 3.82 ? ? 1 ? ? ? A3OMe ? bmse010465 1 25 1 1 1 H30 H 1 3.91 ? ? 1 ? ? ? B3OMe ? bmse010465 1 26 1 1 1 H31 H 1 3.91 ? ? 1 ? ? ? B3OMe ? bmse010465 1 27 1 1 1 H32 H 1 3.91 ? ? 1 ? ? ? B3OMe ? bmse010465 1 28 1 1 1 H41 H 1 3.89 0.02 ? 1 ? ? ? G ? bmse010465 1 29 1 1 1 H42 H 1 3.89 0.02 ? 1 ? ? ? G ? bmse010465 1 30 1 1 1 H44 H 1 5.65 ? ? 1 ? ? ? A ? bmse010465 1 31 1 1 1 H33 H 1 6.65 ? ? 1 ? ? ? BB ? bmse010465 1 32 1 1 1 H36 H 1 6.81 ? ? 1 ? ? ? A5 ? bmse010465 1 33 1 1 1 H35 H 1 6.88 ? ? 1 ? ? ? A6 ? bmse010465 1 34 1 1 1 H40 H 1 7.04 ? ? 1 ? ? ? A2 ? bmse010465 1 35 1 1 1 H39 H 1 7.29 ? ? 1 ? ? ? B2 ? bmse010465 1 36 1 1 1 H38 H 1 7.32 ? ? 1 ? ? ? B6 ? bmse010465 1 37 1 1 1 H34 H 1 7.59 ? ? 1 ? ? ? BA ? bmse010465 1 38 1 1 1 H37 H 1 9.63 ? ? 1 ? ? ? BG ? bmse010465 1 stop_ save_