data_bmse010095 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010095 _Entry.Title Pinoresinol_biphenyl _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-09-01 _Entry.Last_release_date 2012-09-13 _Entry.Original_release_date 2009-09-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Pinoresinol_biphenyl loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 John Pew J. ? ? bmse010095 2 John Ralph ? ? ? bmse010095 3 Sally Ralph ? ? ? bmse010095 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 bmse010095 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010095 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 120 bmse010095 "1H chemical shifts" 20 bmse010095 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-09-25 2009-05-26 original Author "Original spectra from USDA" bmse010095 2 2009-11-11 2009-11-11 update BMRB "added author and source information" bmse010095 3 2010-12-01 2010-12-01 update BMRB "Set correct NMR STAR version" bmse010095 4 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse010095 5 2011-09-07 2011-09-07 update BMRB "Ensured correct reference IDs" bmse010095 6 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse010095 7 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse010095 8 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse010095 9 2012-02-24 2012-02-24 update BMRB "Set Raw_data_flag to no, since there are no raw data" bmse010095 10 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677977 to database loop" bmse010095 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010095 _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. ? bmse010095 1 2 John Ralph ? ? ? bmse010095 1 3 Larry Landucci ? L. ? bmse010095 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010095 _Assembly.ID 1 _Assembly.Name 'Pinoresinol biphenyl' _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 Pinoresinol-biphenyl 1 $Pinoresinol-biphenyl yes native no no ? ? ? bmse010095 1 stop_ save_ save_Pinoresinol-biphenyl _Entity.Sf_category entity _Entity.Sf_framecode Pinoresinol-biphenyl _Entity.Entry_ID bmse010095 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Pinoresinol biphenyl' _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 bmse010095 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 bmse010095 _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 $Pinoresinol-biphenyl . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010095 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 bmse010095 _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 $Pinoresinol-biphenyl . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010095 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010095 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Pinoresinol biphenyl' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C40H42O12/c1-45-31-11-19(5-7-29(31)41)37-25-15-51-39(27(25)17-49-37)21-9-23(35(43)33(13-21)47-3)24-10-22(14-34(48-4)36(24)44)40-28-18-50-38(26(28)16-52-40)20-6-8-30(42)32(12-20)46-2/h5-14,25-28,37-44H,15-18H2,1-4H3 ; _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 'C40 H42 O12' _Chem_comp.Formula_weight 714.75428 _Chem_comp.Formula_mono_iso_wt_nat 714.2676268134 _Chem_comp.Formula_mono_iso_wt_13C 754.4018203254 _Chem_comp.Formula_mono_iso_wt_15N 714.2676268134 _Chem_comp.Formula_mono_iso_wt_13C_15N 754.4018203254 _Chem_comp.Image_file_name standards/Pinoresinol_biphenyl/lit/jr_164.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Pinoresinol_biphenyl/lit/jr_164.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 "Pinoresinol biphenyl" synonym bmse010095 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 "Pinoresinol biphenyl" Beilstein bmse010095 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical SMILES_STRING bmse010095 1 Isomeric SMILES_STRING bmse010095 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 OMe C ? ? ? ? 297.1580 7.8540 ? ? ? bmse010095 1 C2 OMe C ? ? ? ? 236.8880 361.5000 ? ? ? bmse010095 1 C3 OMe C ? ? ? ? 202.4180 158.4280 ? ? ? bmse010095 1 C4 OMe C ? ? ? ? 347.5820 216.1080 ? ? ? bmse010095 1 C5 B6 C ? ? ? ? 331.0160 71.5220 ? ? ? bmse010095 1 C6 B6 C ? ? ? ? 301.7020 329.8920 ? ? ? bmse010095 1 C7 B5 C ? ? ? ? 337.2300 52.5120 ? ? ? bmse010095 1 C8 B5 C ? ? ? ? 295.5540 348.9220 ? ? ? bmse010095 1 C9 A6 C ? ? ? ? 274.4900 160.8160 ? ? ? bmse010095 1 C10 A6 C ? ? ? ? 275.5120 213.7200 ? ? ? bmse010095 1 C11 B2 C ? ? ? ? 298.0900 60.7600 ? ? ? bmse010095 1 C12 B2 C ? ? ? ? 268.7380 319.2440 ? ? ? bmse010095 1 C13 A2 C ? ? ? ? 241.5440 150.1100 ? ? ? bmse010095 1 C14 A2 C ? ? ? ? 308.4560 224.4260 ? ? ? bmse010095 1 C15 BG C ? ? ? ? 267.2880 94.5700 ? ? ? bmse010095 1 C16 BG C ? ? ? ? 263.6920 273.7860 ? ? ? bmse010095 1 C17 AG C ? ? ? ? 305.2320 126.8460 ? ? ? bmse010095 1 C18 AG C ? ? ? ? 313.3620 269.9780 ? ? ? bmse010095 1 C19 B1 C ? ? ? ? 311.4460 75.6460 ? ? ? bmse010095 1 C20 B1 C ? ? ? ? 288.2940 315.0520 ? ? ? bmse010095 1 C21 A1 C ? ? ? ? 261.1060 145.9520 ? ? ? bmse010095 1 C22 A1 C ? ? ? ? 288.8940 228.5840 ? ? ? bmse010095 1 C23 A5 C ? ? ? ? 268.3100 179.8360 ? ? ? bmse010095 1 C24 A5 C ? ? ? ? 281.6920 194.7000 ? ? ? bmse010095 1 C25 BB C ? ? ? ? 286.3080 100.7520 ? ? ? bmse010095 1 C26 BB C ? ? ? ? 282.7140 279.9660 ? ? ? bmse010095 1 C27 AB C ? ? ? ? 286.3080 120.7520 ? ? ? bmse010095 1 C28 AB C ? ? ? ? 294.4700 263.7860 ? ? ? bmse010095 1 C29 B4 C ? ? ? ? 323.8720 37.6260 ? ? ? bmse010095 1 C30 B4 C ? ? ? ? 276.0000 353.1140 ? ? ? bmse010095 1 C31 A3 C ? ? ? ? 304.3020 41.7500 ? ? ? bmse010095 1 C32 A3 C ? ? ? ? 262.5900 338.2760 ? ? ? bmse010095 1 C33 B3 C ? ? ? ? 235.3640 169.1320 ? ? ? bmse010095 1 C34 B3 C ? ? ? ? 314.6380 205.4040 ? ? ? bmse010095 1 C35 A4 C ? ? ? ? 248.7460 183.9940 ? ? ? bmse010095 1 C36 A4 C ? ? ? ? 301.2540 190.5420 ? ? ? bmse010095 1 C37 BA C ? ? ? ? 305.2320 94.6560 ? ? ? bmse010095 1 C38 BA C ? ? ? ? 294.4420 296.0200 ? ? ? bmse010095 1 C39 AA C ? ? ? ? 267.2880 126.9320 ? ? ? bmse010095 1 C40 AA C ? ? ? ? 282.7140 247.6040 ? ? ? bmse010095 1 O41 ? O ? ? ? ? 330.0860 18.6140 ? ? ? bmse010095 1 O42 ? O ? ? ? ? 269.8520 372.1460 ? ? ? bmse010095 1 O43 ? O ? ? ? ? 242.5660 203.0160 ? ? ? bmse010095 1 O44 ? O ? ? ? ? 307.4360 171.5200 ? ? ? bmse010095 1 O45 ? O ? ? ? ? 290.9460 26.8640 ? ? ? bmse010095 1 O46 ? O ? ? ? ? 243.0360 342.4680 ? ? ? bmse010095 1 O47 ? O ? ? ? ? 215.8000 173.2900 ? ? ? bmse010095 1 O48 ? O ? ? ? ? 334.2000 201.2460 ? ? ? bmse010095 1 O49 ? O ? ? ? ? 316.9040 110.7520 ? ? ? bmse010095 1 O50 ? O ? ? ? ? 313.3440 289.8600 ? ? ? bmse010095 1 O51 ? O ? ? ? ? 255.5320 110.7520 ? ? ? bmse010095 1 O52 ? O ? ? ? ? 263.6920 253.7860 ? ? ? bmse010095 1 H53 OMe H ? ? ? ? 285.3713 4.0024 ? ? ? bmse010095 1 H54 OMe H ? ? ? ? 301.0096 -3.9327 ? ? ? bmse010095 1 H55 OMe H ? ? ? ? 308.9446 11.7056 ? ? ? bmse010095 1 H56 OMe H ? ? ? ? 248.6876 365.3117 ? ? ? bmse010095 1 H57 OMe H ? ? ? ? 233.0763 373.2996 ? ? ? bmse010095 1 H58 OMe H ? ? ? ? 225.0884 357.6883 ? ? ? bmse010095 1 H59 OMe H ? ? ? ? 193.2031 166.7253 ? ? ? bmse010095 1 H60 OMe H ? ? ? ? 194.1207 149.2131 ? ? ? bmse010095 1 H61 OMe H ? ? ? ? 211.6329 150.1307 ? ? ? bmse010095 1 H62 OMe H ? ? ? ? 356.7969 207.8107 ? ? ? bmse010095 1 H63 OMe H ? ? ? ? 355.8793 225.3229 ? ? ? bmse010095 1 H64 OMe H ? ? ? ? 338.3671 224.4053 ? ? ? bmse010095 1 H65 ? H ? ? ? ? 339.2970 80.7516 ? ? ? bmse010095 1 H66 ? H ? ? ? ? 313.8267 327.2934 ? ? ? bmse010095 1 H67 ? H ? ? ? ? 349.3635 49.9549 ? ? ? bmse010095 1 H68 ? H ? ? ? ? 303.8669 358.1228 ? ? ? bmse010095 1 H69 ? H ? ? ? ? 286.6190 158.2378 ? ? ? bmse010095 1 H70 ? H ? ? ? ? 263.3829 216.2977 ? ? ? bmse010095 1 H71 ? H ? ? ? ? 285.9565 63.3172 ? ? ? bmse010095 1 H72 ? H ? ? ? ? 260.4250 310.0432 ? ? ? bmse010095 1 H73 ? H ? ? ? ? 233.2467 140.8951 ? ? ? bmse010095 1 H74 ? H ? ? ? ? 316.7529 233.6413 ? ? ? bmse010095 1 H75 ? H ? ? ? ? 256.5493 88.3699 ? ? ? bmse010095 1 H76 BG2 H ? ? ? ? 272.3321 83.2423 ? ? ? bmse010095 1 H77 ? H ? ? ? ? 261.1141 285.9151 ? ? ? bmse010095 1 H78 BG2 H ? ? ? ? 251.3599 272.4900 ? ? ? bmse010095 1 H79 ? H ? ? ? ? 315.9796 133.0305 ? ? ? bmse010095 1 H80 AG2 H ? ? ? ? 300.2115 138.1842 ? ? ? bmse010095 1 H81 ? H ? ? ? ? 315.9645 257.8542 ? ? ? bmse010095 1 H82 AG2 H ? ? ? ? 325.6922 271.2921 ? ? ? bmse010095 1 H83 ? H ? ? ? ? 286.3242 88.3520 ? ? ? bmse010095 1 H84 ? H ? ? ? ? 275.4387 290.0074 ? ? ? bmse010095 1 H85 ? H ? ? ? ? 286.3243 133.1520 ? ? ? bmse010095 1 H86 ? H ? ? ? ? 301.7716 253.7637 ? ? ? bmse010095 1 H87 BA H ? ? ? ? 317.4819 92.7327 ? ? ? bmse010095 1 H88 BA H ? ? ? ? 303.2214 304.7768 ? ? ? bmse010095 1 H89 AA H ? ? ? ? 255.0406 128.8713 ? ? ? bmse010095 1 H90 AA H ? ? ? ? 273.9456 238.8362 ? ? ? bmse010095 1 H91 ? H ? ? ? ? 321.8048 9.3846 ? ? ? bmse010095 1 H92 ? H ? ? ? ? 278.1649 381.3468 ? ? ? bmse010095 1 H93 ? H ? ? ? ? 250.8635 212.2308 ? ? ? bmse010095 1 H94 ? H ? ? ? ? 299.1394 162.3045 ? ? ? bmse010095 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 bmse010095 1 C2 C2 BMRB bmse010095 1 C3 C3 BMRB bmse010095 1 C4 C4 BMRB bmse010095 1 C5 C5 BMRB bmse010095 1 C6 C6 BMRB bmse010095 1 C7 C7 BMRB bmse010095 1 C8 C8 BMRB bmse010095 1 C9 C9 BMRB bmse010095 1 C10 C10 BMRB bmse010095 1 C11 C11 BMRB bmse010095 1 C12 C12 BMRB bmse010095 1 C13 C13 BMRB bmse010095 1 C14 C14 BMRB bmse010095 1 C15 C15 BMRB bmse010095 1 C16 C16 BMRB bmse010095 1 C17 C17 BMRB bmse010095 1 C18 C18 BMRB bmse010095 1 C19 C19 BMRB bmse010095 1 C20 C20 BMRB bmse010095 1 C21 C21 BMRB bmse010095 1 C22 C22 BMRB bmse010095 1 C23 C23 BMRB bmse010095 1 C24 C24 BMRB bmse010095 1 C25 C25 BMRB bmse010095 1 C26 C26 BMRB bmse010095 1 C27 C27 BMRB bmse010095 1 C28 C28 BMRB bmse010095 1 C29 C29 BMRB bmse010095 1 C30 C30 BMRB bmse010095 1 C31 C31 BMRB bmse010095 1 C32 C32 BMRB bmse010095 1 C33 C33 BMRB bmse010095 1 C34 C34 BMRB bmse010095 1 C35 C35 BMRB bmse010095 1 C36 C36 BMRB bmse010095 1 C37 C37 BMRB bmse010095 1 C38 C38 BMRB bmse010095 1 C39 C39 BMRB bmse010095 1 C40 C40 BMRB bmse010095 1 O41 O41 BMRB bmse010095 1 O42 O42 BMRB bmse010095 1 O43 O43 BMRB bmse010095 1 O44 O44 BMRB bmse010095 1 O45 O45 BMRB bmse010095 1 O46 O46 BMRB bmse010095 1 O47 O47 BMRB bmse010095 1 O48 O48 BMRB bmse010095 1 O49 O49 BMRB bmse010095 1 O50 O50 BMRB bmse010095 1 O51 O51 BMRB bmse010095 1 O52 O52 BMRB bmse010095 1 H53 H53 BMRB bmse010095 1 H54 H54 BMRB bmse010095 1 H55 H55 BMRB bmse010095 1 H56 H56 BMRB bmse010095 1 H57 H57 BMRB bmse010095 1 H58 H58 BMRB bmse010095 1 H59 H59 BMRB bmse010095 1 H60 H60 BMRB bmse010095 1 H61 H61 BMRB bmse010095 1 H62 H62 BMRB bmse010095 1 H63 H63 BMRB bmse010095 1 H64 H64 BMRB bmse010095 1 H65 H65 BMRB bmse010095 1 H66 H66 BMRB bmse010095 1 H67 H67 BMRB bmse010095 1 H68 H68 BMRB bmse010095 1 H69 H69 BMRB bmse010095 1 H70 H70 BMRB bmse010095 1 H71 H71 BMRB bmse010095 1 H72 H72 BMRB bmse010095 1 H73 H73 BMRB bmse010095 1 H74 H74 BMRB bmse010095 1 H75 H75 BMRB bmse010095 1 H76 H76 BMRB bmse010095 1 H77 H77 BMRB bmse010095 1 H78 H78 BMRB bmse010095 1 H79 H79 BMRB bmse010095 1 H80 H80 BMRB bmse010095 1 H81 H81 BMRB bmse010095 1 H82 H82 BMRB bmse010095 1 H83 H83 BMRB bmse010095 1 H84 H84 BMRB bmse010095 1 H85 H85 BMRB bmse010095 1 H86 H86 BMRB bmse010095 1 H87 H87 BMRB bmse010095 1 H88 H88 BMRB bmse010095 1 H89 H89 BMRB bmse010095 1 H90 H90 BMRB bmse010095 1 H91 H91 BMRB bmse010095 1 H92 H92 BMRB bmse010095 1 H93 H93 BMRB bmse010095 1 H94 H94 BMRB bmse010095 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 O45 ? bmse010095 1 2 covalent SING C2 O46 ? bmse010095 1 3 covalent SING C3 O47 ? bmse010095 1 4 covalent SING C4 O48 ? bmse010095 1 5 covalent DOUB C5 C7 ? bmse010095 1 6 covalent SING C5 C19 ? bmse010095 1 7 covalent DOUB C6 C8 ? bmse010095 1 8 covalent SING C6 C20 ? bmse010095 1 9 covalent SING C7 C29 ? bmse010095 1 10 covalent SING C8 C30 ? bmse010095 1 11 covalent DOUB C9 C21 ? bmse010095 1 12 covalent SING C9 C23 ? bmse010095 1 13 covalent DOUB C10 C22 ? bmse010095 1 14 covalent SING C10 C24 ? bmse010095 1 15 covalent DOUB C11 C19 ? bmse010095 1 16 covalent SING C11 C31 ? bmse010095 1 17 covalent DOUB C12 C20 ? bmse010095 1 18 covalent SING C12 C32 ? bmse010095 1 19 covalent SING C13 C21 ? bmse010095 1 20 covalent DOUB C13 C33 ? bmse010095 1 21 covalent SING C14 C22 ? bmse010095 1 22 covalent DOUB C14 C34 ? bmse010095 1 23 covalent SING C15 C25 ? bmse010095 1 24 covalent SING C15 O51 ? bmse010095 1 25 covalent SING C16 C26 ? bmse010095 1 26 covalent SING C16 O52 ? bmse010095 1 27 covalent SING C17 C27 ? bmse010095 1 28 covalent SING C17 O49 ? bmse010095 1 29 covalent SING C18 C28 ? bmse010095 1 30 covalent SING C18 O50 ? bmse010095 1 31 covalent SING C19 C37 ? bmse010095 1 32 covalent SING C20 C38 ? bmse010095 1 33 covalent SING C21 C39 ? bmse010095 1 34 covalent SING C22 C40 ? bmse010095 1 35 covalent SING C23 C24 ? bmse010095 1 36 covalent DOUB C23 C35 ? bmse010095 1 37 covalent DOUB C24 C36 ? bmse010095 1 38 covalent SING C25 C27 ? bmse010095 1 39 covalent SING C25 C37 ? bmse010095 1 40 covalent SING C26 C28 ? bmse010095 1 41 covalent SING C26 C38 ? bmse010095 1 42 covalent SING C27 C39 ? bmse010095 1 43 covalent SING C28 C40 ? bmse010095 1 44 covalent DOUB C29 C31 ? bmse010095 1 45 covalent SING C29 O41 ? bmse010095 1 46 covalent DOUB C30 C32 ? bmse010095 1 47 covalent SING C30 O42 ? bmse010095 1 48 covalent SING C31 O45 ? bmse010095 1 49 covalent SING C32 O46 ? bmse010095 1 50 covalent SING C33 C35 ? bmse010095 1 51 covalent SING C33 O47 ? bmse010095 1 52 covalent SING C34 C36 ? bmse010095 1 53 covalent SING C34 O48 ? bmse010095 1 54 covalent SING C35 O43 ? bmse010095 1 55 covalent SING C36 O44 ? bmse010095 1 56 covalent SING C37 O49 ? bmse010095 1 57 covalent SING C38 O50 ? bmse010095 1 58 covalent SING C39 O51 ? bmse010095 1 59 covalent SING C40 O52 ? bmse010095 1 60 covalent SING C1 H53 ? bmse010095 1 61 covalent SING C1 H54 ? bmse010095 1 62 covalent SING C1 H55 ? bmse010095 1 63 covalent SING C2 H56 ? bmse010095 1 64 covalent SING C2 H57 ? bmse010095 1 65 covalent SING C2 H58 ? bmse010095 1 66 covalent SING C3 H59 ? bmse010095 1 67 covalent SING C3 H60 ? bmse010095 1 68 covalent SING C3 H61 ? bmse010095 1 69 covalent SING C4 H62 ? bmse010095 1 70 covalent SING C4 H63 ? bmse010095 1 71 covalent SING C4 H64 ? bmse010095 1 72 covalent SING C5 H65 ? bmse010095 1 73 covalent SING C6 H66 ? bmse010095 1 74 covalent SING C7 H67 ? bmse010095 1 75 covalent SING C8 H68 ? bmse010095 1 76 covalent SING C9 H69 ? bmse010095 1 77 covalent SING C10 H70 ? bmse010095 1 78 covalent SING C11 H71 ? bmse010095 1 79 covalent SING C12 H72 ? bmse010095 1 80 covalent SING C13 H73 ? bmse010095 1 81 covalent SING C14 H74 ? bmse010095 1 82 covalent SING C15 H75 ? bmse010095 1 83 covalent SING C15 H76 ? bmse010095 1 84 covalent SING C16 H77 ? bmse010095 1 85 covalent SING C16 H78 ? bmse010095 1 86 covalent SING C17 H79 ? bmse010095 1 87 covalent SING C17 H80 ? bmse010095 1 88 covalent SING C18 H81 ? bmse010095 1 89 covalent SING C18 H82 ? bmse010095 1 90 covalent SING C25 H83 ? bmse010095 1 91 covalent SING C26 H84 ? bmse010095 1 92 covalent SING C27 H85 ? bmse010095 1 93 covalent SING C28 H86 ? bmse010095 1 94 covalent SING C37 H87 ? bmse010095 1 95 covalent SING C38 H88 ? bmse010095 1 96 covalent SING C39 H89 ? bmse010095 1 97 covalent SING C40 H90 ? bmse010095 1 98 covalent SING O41 H91 ? bmse010095 1 99 covalent SING O42 H92 ? bmse010095 1 100 covalent SING O43 H93 ? bmse010095 1 101 covalent SING O44 H94 ? bmse010095 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677977 sid ? "Pinoresinol biphenyl" ? "matching entry" ? bmse010095 1 yes USDA_NMR_database 164 "Compound Number" ? "Pinoresinol biphenyl" ? "matching entry" ? bmse010095 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 bmse010095 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010095 _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 "Pinoresinol biphenyl" "natural abundance" 1 $Pinoresinol-biphenyl ? Solute 30 ? ? mg/ml ? "John Pew" "Pinoresinol biphenyl" n/a bmse010095 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010095 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010095 _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 "Pinoresinol biphenyl" "natural abundance" 1 $Pinoresinol-biphenyl ? Solute 30 ? ? mg/ml ? "John Pew" "Pinoresinol biphenyl" n/a bmse010095 2 2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010095 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010095 _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 "Pinoresinol biphenyl" "natural abundance" 1 $Pinoresinol-biphenyl ? Solute 30 ? ? mg/ml ? "John Pew" "Pinoresinol biphenyl" n/a bmse010095 3 2 DMSO "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010095 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 bmse010095 _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 bmse010095 1 temperature 297 ? K bmse010095 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010095 _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 ? ? bmse010095 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010095 1 stop_ save_ save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010095 _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 bmse010095 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 13C" no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010095 1 2 "1D 1H" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010095 1 3 "1D 13C" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010095 1 4 "1D 13C" no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010095 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 bmse010095 _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 ? ? ? bmse010095 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010095 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 bmse010095 _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 ? ? ? bmse010095 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010095 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 bmse010095 _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 ? ? ? bmse010095 3 C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010095 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 bmse010095 _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 bmse010095 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 ? ? bmse010095 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 C27 C 13 54.13 ? ? 1 ? ? ? ? ? AB ? bmse010095 1 2 ? ? 1 1 ? 1 C28 C 13 54.13 ? ? 1 ? ? ? ? ? AB ? bmse010095 1 3 ? ? 1 1 ? 1 C25 C 13 54.18 ? ? 1 ? ? ? ? ? BB ? bmse010095 1 4 ? ? 1 1 ? 1 C26 C 13 54.18 ? ? 1 ? ? ? ? ? BB ? bmse010095 1 5 ? ? 1 1 ? 1 C1 C 13 55.97 ? ? 4 ? ? ? ? ? OMe ? bmse010095 1 6 ? ? 1 1 ? 1 C2 C 13 55.97 ? ? 4 ? ? ? ? ? OMe ? bmse010095 1 7 ? ? 1 1 ? 1 C3 C 13 56.22 ? ? 4 ? ? ? ? ? OMe ? bmse010095 1 8 ? ? 1 1 ? 1 C4 C 13 56.22 ? ? 4 ? ? ? ? ? OMe ? bmse010095 1 9 ? ? 1 1 ? 1 C17 C 13 71.66 ? ? 1 ? ? ? ? ? AG ? bmse010095 1 10 ? ? 1 1 ? 1 C18 C 13 71.66 ? ? 1 ? ? ? ? ? AG ? bmse010095 1 11 ? ? 1 1 ? 1 C15 C 13 71.82 ? ? 1 ? ? ? ? ? BG ? bmse010095 1 12 ? ? 1 1 ? 1 C16 C 13 71.82 ? ? 1 ? ? ? ? ? BG ? bmse010095 1 13 ? ? 1 1 ? 1 C39 C 13 85.82 ? ? 1 ? ? ? ? ? AA ? bmse010095 1 14 ? ? 1 1 ? 1 C40 C 13 85.82 ? ? 1 ? ? ? ? ? AA ? bmse010095 1 15 ? ? 1 1 ? 1 C37 C 13 85.93 ? ? 1 ? ? ? ? ? BA ? bmse010095 1 16 ? ? 1 1 ? 1 C38 C 13 85.93 ? ? 1 ? ? ? ? ? BA ? bmse010095 1 17 ? ? 1 1 ? 1 C13 C 13 108.17 ? ? 1 ? ? ? ? ? A2 ? bmse010095 1 18 ? ? 1 1 ? 1 C14 C 13 108.17 ? ? 1 ? ? ? ? ? A2 ? bmse010095 1 19 ? ? 1 1 ? 1 C11 C 13 108.64 ? ? 1 ? ? ? ? ? B2 ? bmse010095 1 20 ? ? 1 1 ? 1 C12 C 13 108.64 ? ? 1 ? ? ? ? ? B2 ? bmse010095 1 21 ? ? 1 1 ? 1 C7 C 13 114.28 ? ? 1 ? ? ? ? ? B5 ? bmse010095 1 22 ? ? 1 1 ? 1 C8 C 13 114.28 ? ? 1 ? ? ? ? ? B5 ? bmse010095 1 23 ? ? 1 1 ? 1 C5 C 13 118.98 ? ? 1 ? ? ? ? ? B6 ? bmse010095 1 24 ? ? 1 1 ? 1 C6 C 13 118.98 ? ? 1 ? ? ? ? ? B6 ? bmse010095 1 25 ? ? 1 1 ? 1 C9 C 13 120.93 ? ? 1 ? ? ? ? ? A6 ? bmse010095 1 26 ? ? 1 1 ? 1 C10 C 13 120.93 ? ? 1 ? ? ? ? ? A6 ? bmse010095 1 27 ? ? 1 1 ? 1 C23 C 13 124.06 ? ? 1 ? ? ? ? ? A5 ? bmse010095 1 28 ? ? 1 1 ? 1 C24 C 13 124.06 ? ? 1 ? ? ? ? ? A5 ? bmse010095 1 29 ? ? 1 1 ? 1 C21 C 13 132.82 ? ? 1 ? ? ? ? ? A1 ? bmse010095 1 30 ? ? 1 1 ? 1 C22 C 13 132.82 ? ? 1 ? ? ? ? ? A1 ? bmse010095 1 31 ? ? 1 1 ? 1 C19 C 13 132.82 ? ? 1 ? ? ? ? ? B1 ? bmse010095 1 32 ? ? 1 1 ? 1 C20 C 13 132.82 ? ? 1 ? ? ? ? ? B1 ? bmse010095 1 33 ? ? 1 1 ? 1 C35 C 13 142.31 ? ? 1 ? ? ? ? ? A4 ? bmse010095 1 34 ? ? 1 1 ? 1 C36 C 13 142.31 ? ? 1 ? ? ? ? ? A4 ? bmse010095 1 35 ? ? 1 1 ? 1 C29 C 13 145.26 ? ? 1 ? ? ? ? ? B4 ? bmse010095 1 36 ? ? 1 1 ? 1 C30 C 13 145.26 ? ? 1 ? ? ? ? ? B4 ? bmse010095 1 37 ? ? 1 1 ? 1 C33 C 13 146.73 ? ? 1 ? ? ? ? ? B3 ? bmse010095 1 38 ? ? 1 1 ? 1 C34 C 13 146.73 ? ? 1 ? ? ? ? ? B3 ? bmse010095 1 39 ? ? 1 1 ? 1 C31 C 13 147.40 ? ? 1 ? ? ? ? ? A3 ? bmse010095 1 40 ? ? 1 1 ? 1 C32 C 13 147.40 ? ? 1 ? ? ? ? ? A3 ? bmse010095 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 5 bmse010095 1 1 6 bmse010095 1 1 7 bmse010095 1 1 8 bmse010095 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 bmse010095 _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 bmse010095 2 3 "1D 13C" 2 $sample_2 bmse010095 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 ? ? bmse010095 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 C27 C 13 55.26 ? ? 1 ? ? ? ? ? AB ? bmse010095 2 2 ? ? 1 1 ? 1 C28 C 13 55.26 ? ? 1 ? ? ? ? ? AB ? bmse010095 2 3 ? ? 1 1 ? 1 C25 C 13 55.26 ? ? 1 ? ? ? ? ? BB ? bmse010095 2 4 ? ? 1 1 ? 1 C26 C 13 55.26 ? ? 1 ? ? ? ? ? BB ? bmse010095 2 5 ? ? 1 1 ? 1 C1 C 13 56.25 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 6 ? ? 1 1 ? 1 C2 C 13 56.25 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 7 ? ? 1 1 ? 1 C3 C 13 56.48 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 8 ? ? 1 1 ? 1 C4 C 13 56.48 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 9 ? ? 1 1 ? 1 C17 C 13 72.19 ? ? 1 ? ? ? ? ? AG ? bmse010095 2 10 ? ? 1 1 ? 1 C18 C 13 72.19 ? ? 1 ? ? ? ? ? AG ? bmse010095 2 11 ? ? 1 1 ? 1 C15 C 13 72.33 ? ? 1 ? ? ? ? ? BG ? bmse010095 2 12 ? ? 1 1 ? 1 C16 C 13 72.33 ? ? 1 ? ? ? ? ? BG ? bmse010095 2 13 ? ? 1 1 ? 1 C39 C 13 86.67 ? ? 1 ? ? ? ? ? AA ? bmse010095 2 14 ? ? 1 1 ? 1 C40 C 13 86.67 ? ? 1 ? ? ? ? ? AA ? bmse010095 2 15 ? ? 1 1 ? 1 C37 C 13 86.67 ? ? 1 ? ? ? ? ? BA ? bmse010095 2 16 ? ? 1 1 ? 1 C38 C 13 86.67 ? ? 1 ? ? ? ? ? BA ? bmse010095 2 17 ? ? 1 1 ? 1 C13 C 13 109.38 ? ? 1 ? ? ? ? ? A2 ? bmse010095 2 18 ? ? 1 1 ? 1 C14 C 13 109.38 ? ? 1 ? ? ? ? ? A2 ? bmse010095 2 19 ? ? 1 1 ? 1 C11 C 13 110.58 ? ? 1 ? ? ? ? ? B2 ? bmse010095 2 20 ? ? 1 1 ? 1 C12 C 13 110.58 ? ? 1 ? ? ? ? ? B2 ? bmse010095 2 21 ? ? 1 1 ? 1 C7 C 13 115.51 ? ? 1 ? ? ? ? ? B5 ? bmse010095 2 22 ? ? 1 1 ? 1 C8 C 13 115.51 ? ? 1 ? ? ? ? ? B5 ? bmse010095 2 23 ? ? 1 1 ? 1 C5 C 13 119.62 ? ? 1 ? ? ? ? ? B6 ? bmse010095 2 24 ? ? 1 1 ? 1 C6 C 13 119.62 ? ? 1 ? ? ? ? ? B6 ? bmse010095 2 25 ? ? 1 1 ? 1 C9 C 13 121.96 ? ? 1 ? ? ? ? ? A6 ? bmse010095 2 26 ? ? 1 1 ? 1 C10 C 13 121.96 ? ? 1 ? ? ? ? ? A6 ? bmse010095 2 27 ? ? 1 1 ? 1 C23 C 13 125.96 ? ? 1 ? ? ? ? ? A5 ? bmse010095 2 28 ? ? 1 1 ? 1 C24 C 13 125.96 ? ? 1 ? ? ? ? ? A5 ? bmse010095 2 29 ? ? 1 1 ? 1 C21 C 13 133.50 ? ? 1 ? ? ? ? ? A1 ? bmse010095 2 30 ? ? 1 1 ? 1 C22 C 13 133.50 ? ? 1 ? ? ? ? ? A1 ? bmse010095 2 31 ? ? 1 1 ? 1 C19 C 13 134.17 ? ? 1 ? ? ? ? ? B1 ? bmse010095 2 32 ? ? 1 1 ? 1 C20 C 13 134.17 ? ? 1 ? ? ? ? ? B1 ? bmse010095 2 33 ? ? 1 1 ? 1 C35 C 13 144.01 ? ? 1 ? ? ? ? ? A4 ? bmse010095 2 34 ? ? 1 1 ? 1 C36 C 13 144.01 ? ? 1 ? ? ? ? ? A4 ? bmse010095 2 35 ? ? 1 1 ? 1 C29 C 13 146.82 ? ? 1 ? ? ? ? ? B4 ? bmse010095 2 36 ? ? 1 1 ? 1 C30 C 13 146.82 ? ? 1 ? ? ? ? ? B4 ? bmse010095 2 37 ? ? 1 1 ? 1 C33 C 13 148.28 ? ? 1 ? ? ? ? ? B3 ? bmse010095 2 38 ? ? 1 1 ? 1 C34 C 13 148.28 ? ? 1 ? ? ? ? ? B3 ? bmse010095 2 39 ? ? 1 1 ? 1 C31 C 13 148.68 ? ? 1 ? ? ? ? ? A3 ? bmse010095 2 40 ? ? 1 1 ? 1 C32 C 13 148.68 ? ? 1 ? ? ? ? ? A3 ? bmse010095 2 41 ? ? 1 1 ? 1 H53 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 42 ? ? 1 1 ? 1 H54 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 43 ? ? 1 1 ? 1 H55 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 44 ? ? 1 1 ? 1 H56 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 45 ? ? 1 1 ? 1 H57 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 46 ? ? 1 1 ? 1 H58 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 47 ? ? 1 1 ? 1 H59 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 48 ? ? 1 1 ? 1 H60 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 49 ? ? 1 1 ? 1 H61 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 50 ? ? 1 1 ? 1 H62 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 51 ? ? 1 1 ? 1 H63 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 52 ? ? 1 1 ? 1 H64 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010095 2 53 ? ? 1 1 ? 1 H80 H 1 4.21 ? ? 1 ? ? ? ? ? AG2 ? bmse010095 2 54 ? ? 1 1 ? 1 H82 H 1 4.21 ? ? 1 ? ? ? ? ? AG2 ? bmse010095 2 55 ? ? 1 1 ? 1 H76 H 1 4.21 ? ? 1 ? ? ? ? ? BG2 ? bmse010095 2 56 ? ? 1 1 ? 1 H78 H 1 4.21 ? ? 1 ? ? ? ? ? BG2 ? bmse010095 2 57 ? ? 1 1 ? 1 H89 H 1 4.67 ? ? 1 ? ? ? ? ? AA ? bmse010095 2 58 ? ? 1 1 ? 1 H90 H 1 4.67 ? ? 1 ? ? ? ? ? AA ? bmse010095 2 59 ? ? 1 1 ? 1 H87 H 1 4.67 ? ? 1 ? ? ? ? ? BA ? bmse010095 2 60 ? ? 1 1 ? 1 H88 H 1 4.67 ? ? 1 ? ? ? ? ? BA ? bmse010095 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 5 bmse010095 2 1 6 bmse010095 2 1 7 bmse010095 2 1 8 bmse010095 2 2 41 bmse010095 2 2 42 bmse010095 2 2 43 bmse010095 2 2 44 bmse010095 2 2 45 bmse010095 2 2 46 bmse010095 2 2 47 bmse010095 2 2 48 bmse010095 2 2 49 bmse010095 2 2 50 bmse010095 2 2 51 bmse010095 2 2 52 bmse010095 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 bmse010095 _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 bmse010095 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 ? ? bmse010095 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 C27 C 13 53.60 ? ? 1 ? ? ? ? ? AB ? bmse010095 3 2 ? ? 1 1 ? 1 C28 C 13 53.60 ? ? 1 ? ? ? ? ? AB ? bmse010095 3 3 ? ? 1 1 ? 1 C25 C 13 53.60 ? ? 1 ? ? ? ? ? BB ? bmse010095 3 4 ? ? 1 1 ? 1 C26 C 13 53.60 ? ? 1 ? ? ? ? ? BB ? bmse010095 3 5 ? ? 1 1 ? 1 C1 C 13 55.57 ? ? 4 ? ? ? ? ? OMe ? bmse010095 3 6 ? ? 1 1 ? 1 C2 C 13 55.57 ? ? 4 ? ? ? ? ? OMe ? bmse010095 3 7 ? ? 1 1 ? 1 C3 C 13 55.90 ? ? 4 ? ? ? ? ? OMe ? bmse010095 3 8 ? ? 1 1 ? 1 C4 C 13 55.90 ? ? 4 ? ? ? ? ? OMe ? bmse010095 3 9 ? ? 1 1 ? 1 C17 C 13 70.86 ? ? 1 ? ? ? ? ? AG ? bmse010095 3 10 ? ? 1 1 ? 1 C18 C 13 70.86 ? ? 1 ? ? ? ? ? AG ? bmse010095 3 11 ? ? 1 1 ? 1 C15 C 13 70.98 ? ? 1 ? ? ? ? ? BG ? bmse010095 3 12 ? ? 1 1 ? 1 C16 C 13 70.98 ? ? 1 ? ? ? ? ? BG ? bmse010095 3 13 ? ? 1 1 ? 1 C39 C 13 85.14 ? ? 1 ? ? ? ? ? AA ? bmse010095 3 14 ? ? 1 1 ? 1 C40 C 13 85.14 ? ? 1 ? ? ? ? ? AA ? bmse010095 3 15 ? ? 1 1 ? 1 C37 C 13 85.21 ? ? 1 ? ? ? ? ? BA ? bmse010095 3 16 ? ? 1 1 ? 1 C38 C 13 85.21 ? ? 1 ? ? ? ? ? BA ? bmse010095 3 17 ? ? 1 1 ? 1 C13 C 13 108.61 ? ? 1 ? ? ? ? ? A2 ? bmse010095 3 18 ? ? 1 1 ? 1 C14 C 13 108.61 ? ? 1 ? ? ? ? ? A2 ? bmse010095 3 19 ? ? 1 1 ? 1 C11 C 13 110.39 ? ? 1 ? ? ? ? ? B2 ? bmse010095 3 20 ? ? 1 1 ? 1 C12 C 13 110.39 ? ? 1 ? ? ? ? ? B2 ? bmse010095 3 21 ? ? 1 1 ? 1 C7 C 13 115.08 ? ? 1 ? ? ? ? ? B5 ? bmse010095 3 22 ? ? 1 1 ? 1 C8 C 13 115.08 ? ? 1 ? ? ? ? ? B5 ? bmse010095 3 23 ? ? 1 1 ? 1 C5 C 13 118.60 ? ? 1 ? ? ? ? ? B6 ? bmse010095 3 24 ? ? 1 1 ? 1 C6 C 13 118.60 ? ? 1 ? ? ? ? ? B6 ? bmse010095 3 25 ? ? 1 1 ? 1 C9 C 13 120.90 ? ? 1 ? ? ? ? ? A6 ? bmse010095 3 26 ? ? 1 1 ? 1 C10 C 13 120.90 ? ? 1 ? ? ? ? ? A6 ? bmse010095 3 27 ? ? 1 1 ? 1 C23 C 13 125.44 ? ? 1 ? ? ? ? ? A5 ? bmse010095 3 28 ? ? 1 1 ? 1 C24 C 13 125.44 ? ? 1 ? ? ? ? ? A5 ? bmse010095 3 29 ? ? 1 1 ? 1 C21 C 13 131.28 ? ? 1 ? ? ? ? ? A1 ? bmse010095 3 30 ? ? 1 1 ? 1 C22 C 13 131.28 ? ? 1 ? ? ? ? ? A1 ? bmse010095 3 31 ? ? 1 1 ? 1 C19 C 13 132.16 ? ? 1 ? ? ? ? ? B1 ? bmse010095 3 32 ? ? 1 1 ? 1 C20 C 13 132.16 ? ? 1 ? ? ? ? ? B1 ? bmse010095 3 33 ? ? 1 1 ? 1 C35 C 13 142.96 ? ? 1 ? ? ? ? ? A4 ? bmse010095 3 34 ? ? 1 1 ? 1 C36 C 13 142.96 ? ? 1 ? ? ? ? ? A4 ? bmse010095 3 35 ? ? 1 1 ? 1 C29 C 13 145.85 ? ? 1 ? ? ? ? ? B4 ? bmse010095 3 36 ? ? 1 1 ? 1 C30 C 13 145.85 ? ? 1 ? ? ? ? ? B4 ? bmse010095 3 37 ? ? 1 1 ? 1 C33 C 13 147.46 ? ? 1 ? ? ? ? ? B3 ? bmse010095 3 38 ? ? 1 1 ? 1 C34 C 13 147.46 ? ? 1 ? ? ? ? ? B3 ? bmse010095 3 39 ? ? 1 1 ? 1 C31 C 13 147.63 ? ? 1 ? ? ? ? ? A3 ? bmse010095 3 40 ? ? 1 1 ? 1 C32 C 13 147.63 ? ? 1 ? ? ? ? ? A3 ? bmse010095 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 5 bmse010095 3 1 6 bmse010095 3 1 7 bmse010095 3 1 8 bmse010095 3 stop_ save_