data_bmse000907 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000907 _Entry.Title 6_chloropurine_riboside _Entry.Version_type original _Entry.Submission_date 2012-02-28 _Entry.Accession_date 2012-02-28 _Entry.Last_release_date 2012-02-28 _Entry.Original_release_date 2012-02-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000907 _Entry.BMRB_internal_directory_name 6_chloropurine_riboside loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000907 2 Mark Anderson E. bmse000907 3 John Markley L. bmse000907 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000907 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000907 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-28 2012-02-28 original BMRB 'Original spectra from MMC' bmse000907 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000907 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000907 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000907 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000907 1 2 T. Barrett T. ? bmse000907 1 3 D. Benson D. A. bmse000907 1 4 S. Bryant S. H. bmse000907 1 5 K. Canese K. ? bmse000907 1 6 V. Chetvenin V. ? bmse000907 1 7 D. Church D. M. bmse000907 1 8 M. DiCuccio M. ? bmse000907 1 9 R. Edgar R. ? bmse000907 1 10 S. Federhen S. ? bmse000907 1 11 L. Geer L. Y. bmse000907 1 12 W. Helmberg W. ? bmse000907 1 13 Y. Kapustin Y. ? bmse000907 1 14 D. Kenton D. L. bmse000907 1 15 O. Khovayko O. ? bmse000907 1 16 D. Lipman D. J. bmse000907 1 17 T. Madden T. L. bmse000907 1 18 D. Maglott D. R. bmse000907 1 19 J. Ostell J. ? bmse000907 1 20 K. Pruitt K. D. bmse000907 1 21 G. Schuler G. D. bmse000907 1 22 L. Schriml L. M. bmse000907 1 23 E. Sequeira E. ? bmse000907 1 24 S. Sherry S. T. bmse000907 1 25 K. Sirotkin K. ? bmse000907 1 26 A. Souvorov A. ? bmse000907 1 27 G. Starchenko G. ? bmse000907 1 28 T. Suzek T. O. bmse000907 1 29 R. Tatusov R. ? bmse000907 1 30 T. Tatusova T. A. bmse000907 1 31 L. Bagner L. ? bmse000907 1 32 E. Yaschenko E. ? bmse000907 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000907 _Assembly.ID 1 _Assembly.Name 6-Chloropurine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 '6-Chloropurine riboside' 1 $6-Chloropurine-riboside yes native no no bmse000907 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_6-Chloropurine-riboside _Entity.Sf_category entity _Entity.Sf_framecode 6-Chloropurine-riboside _Entity.Entry_ID bmse000907 _Entity.ID 1 _Entity.Name '6-Chloropurine riboside' _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 bmse000907 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000907 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $6-Chloropurine-riboside 'not applicable' bmse000907 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000907 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $6-Chloropurine-riboside 'chemical synthesis' bmse000907 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000907 _Chem_comp.ID 1 _Chem_comp.Name '6-Chloropurine riboside' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000907 _Chem_comp.InChI_code InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H11 N4 O4 Cl' _Chem_comp.Formula_weight 286.67174 _Chem_comp.Formula_mono_iso_wt_nat 286.0468825723 _Chem_comp.Formula_mono_iso_wt_13C 296.0804309503 _Chem_comp.Formula_mono_iso_wt_15N 290.0350221451 _Chem_comp.Formula_mono_iso_wt_13C_15N 300.0685705231 _Chem_comp.Image_file_name bmse000907.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000907.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '6-Chloropurine riboside' synonym bmse000907 1 6-Chloropurinosine synonym bmse000907 1 6-Chloro-9-beta-D-ribofuranosyl-9H-purine synonym bmse000907 1 6-Chloronebularine synonym bmse000907 1 6-Chloropurine-9-beta-D-ribofuranoside synonym bmse000907 1 '9H-Purine, 6-chloro-9-beta-D-ribofuranosyl- (8CI)(9CI)' synonym bmse000907 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1 ; INCHI na na bmse000907 1 InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000907 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 (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol PUBCHEM_IUPAC_NAME bmse000907 1 (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000907 1 (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol PUBCHEM_IUPAC_OPENEYE_NAME bmse000907 1 (2R,3R,4S,5R)-2-(6-chloro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol PUBCHEM_IUPAC_CAS_NAME bmse000907 1 (2R,3R,4S,5R)-2-(6-chloranylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000907 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical C1=NC2=C(C(=N1)Cl)N=CN2C3C(C(C(O3)CO)O)O bmse000907 1 Isomeric C1=NC2=C(C(=N1)Cl)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O bmse000907 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID Cl11 Cl 2.8660 -3.5622 1 bmse000907 1 O19 O 4.4026 1.0030 2 bmse000907 1 O18 O 6.7485 -0.0888 3 bmse000907 1 O17 O 6.7523 2.0868 4 bmse000907 1 O16 O 3.7066 2.9722 5 bmse000907 1 N15 N 4.6783 -0.7575 6 bmse000907 1 N14 N 4.6783 -2.3670 7 bmse000907 1 N13 N 2.8660 -0.5622 8 bmse000907 1 N12 N 2.0000 -2.0622 9 bmse000907 1 C7 C 5.9405 0.5004 10 bmse000907 1 C10 C 4.9889 0.1930 11 bmse000907 1 C6 C 5.9422 1.5004 12 bmse000907 1 C4 C 4.9917 1.8110 13 bmse000907 1 C1 C 4.6844 2.7626 14 bmse000907 1 C9 C 3.7320 -1.0622 15 bmse000907 1 C3 C 5.2619 -1.5622 16 bmse000907 1 C5 C 3.7320 -2.0622 17 bmse000907 1 C8 C 2.8660 -2.5622 18 bmse000907 1 C2 C 2.0000 -1.0622 19 bmse000907 1 H26 H 6.4934 0.7809 20 bmse000907 1 H27 H 5.4266 -0.2461 21 bmse000907 1 H25 H 5.8463 2.1129 22 bmse000907 1 H24 H 4.3795 1.9091 23 bmse000907 1 H20 H 5.2985 2.8479 24 bmse000907 1 H21 H 4.7071 3.3822 25 bmse000907 1 H30 H 7.3154 0.1624 26 bmse000907 1 H29 H 6.6886 2.7035 27 bmse000907 1 H23 H 5.8819 -1.5622 28 bmse000907 1 H28 H 3.5160 3.5622 29 bmse000907 1 H22 H 1.4631 -0.7522 30 bmse000907 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID Cl11 Cl1 BMRB bmse000907 1 O19 O2 BMRB bmse000907 1 O18 O3 BMRB bmse000907 1 O17 O4 BMRB bmse000907 1 O16 O5 BMRB bmse000907 1 N15 N6 BMRB bmse000907 1 N14 N7 BMRB bmse000907 1 N13 N8 BMRB bmse000907 1 N12 N9 BMRB bmse000907 1 C7 C10 BMRB bmse000907 1 C10 C11 BMRB bmse000907 1 C6 C12 BMRB bmse000907 1 C4 C13 BMRB bmse000907 1 C1 C14 BMRB bmse000907 1 C9 C15 BMRB bmse000907 1 C3 C16 BMRB bmse000907 1 C5 C17 BMRB bmse000907 1 C8 C18 BMRB bmse000907 1 C2 C19 BMRB bmse000907 1 H26 H20 BMRB bmse000907 1 H27 H21 BMRB bmse000907 1 H25 H22 BMRB bmse000907 1 H24 H23 BMRB bmse000907 1 H20 H24 BMRB bmse000907 1 H21 H25 BMRB bmse000907 1 H30 H26 BMRB bmse000907 1 H29 H27 BMRB bmse000907 1 H23 H28 BMRB bmse000907 1 H28 H29 BMRB bmse000907 1 H22 H30 BMRB bmse000907 1 Cl11 Cl11 ALATIS bmse000907 1 O19 O19 ALATIS bmse000907 1 O18 O18 ALATIS bmse000907 1 O17 O17 ALATIS bmse000907 1 O16 O16 ALATIS bmse000907 1 N15 N15 ALATIS bmse000907 1 N14 N14 ALATIS bmse000907 1 N13 N13 ALATIS bmse000907 1 N12 N12 ALATIS bmse000907 1 C7 C7 ALATIS bmse000907 1 C10 C10 ALATIS bmse000907 1 C6 C6 ALATIS bmse000907 1 C4 C4 ALATIS bmse000907 1 C1 C1 ALATIS bmse000907 1 C9 C9 ALATIS bmse000907 1 C3 C3 ALATIS bmse000907 1 C5 C5 ALATIS bmse000907 1 C8 C8 ALATIS bmse000907 1 C2 C2 ALATIS bmse000907 1 H26 H26 ALATIS bmse000907 1 H27 H27 ALATIS bmse000907 1 H25 H25 ALATIS bmse000907 1 H24 H24 ALATIS bmse000907 1 H20 H20 ALATIS bmse000907 1 H21 H21 ALATIS bmse000907 1 H30 H30 ALATIS bmse000907 1 H29 H29 ALATIS bmse000907 1 H23 H23 ALATIS bmse000907 1 H28 H28 ALATIS bmse000907 1 H22 H22 ALATIS bmse000907 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING Cl11 C8 bmse000907 1 2 covalent SING O19 C10 bmse000907 1 3 covalent SING O19 C4 bmse000907 1 4 covalent SING C7 O18 bmse000907 1 5 covalent SING O18 H30 bmse000907 1 6 covalent SING C6 O17 bmse000907 1 7 covalent SING O17 H29 bmse000907 1 8 covalent SING O16 C1 bmse000907 1 9 covalent SING O16 H28 bmse000907 1 10 covalent SING C10 N15 bmse000907 1 11 covalent SING N15 C9 bmse000907 1 12 covalent SING N15 C3 bmse000907 1 13 covalent DOUB N14 C3 bmse000907 1 14 covalent SING N14 C5 bmse000907 1 15 covalent SING N13 C9 bmse000907 1 16 covalent DOUB N13 C2 bmse000907 1 17 covalent DOUB N12 C8 bmse000907 1 18 covalent SING N12 C2 bmse000907 1 19 covalent SING C7 C10 bmse000907 1 20 covalent SING C7 C6 bmse000907 1 21 covalent SING C7 H26 bmse000907 1 22 covalent SING C10 H27 bmse000907 1 23 covalent SING C6 C4 bmse000907 1 24 covalent SING C6 H25 bmse000907 1 25 covalent SING C4 C1 bmse000907 1 26 covalent SING C4 H24 bmse000907 1 27 covalent SING C1 H20 bmse000907 1 28 covalent SING C1 H21 bmse000907 1 29 covalent DOUB C9 C5 bmse000907 1 30 covalent SING C3 H23 bmse000907 1 31 covalent SING C5 C8 bmse000907 1 32 covalent SING C2 H22 bmse000907 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes PubChem 93003 cid '6-Chloropurine riboside' 'matching entry' bmse000907 1 yes CAS 5399-87-1 ? '6-Chloropurine riboside' 'matching entry' bmse000907 1 yes PubChem 24893040 sid '6-Chloropurine riboside' 'matching entry' bmse000907 1 yes MMCD cq_10838 ? '6-Chloropurine riboside' 'matching entry' bmse000907 1 yes 'MDL number' MFCD00005738 ? '6-Chloropurine riboside' 'matching entry' bmse000907 1 yes 'Beilstein Registry Number' 40573 ? '6-Chloropurine riboside' 'matching entry' bmse000907 1 no PubChem 669943 sid '6-Chloropurine riboside' 'matching entry' bmse000907 1 no PubChem 103525156 sid '6-Chloropurine riboside' 'matching entry' bmse000907 1 no PubChem 12048148 sid '6-Chloropurine riboside' 'matching entry' bmse000907 1 no 'CAS Registry' 2004-06-0 'registry number' '6-Chloropurine riboside' 'matching entry' bmse000907 1 no 'CAS Registry' 5399-87-1 'registry number' '6-Chloropurine riboside' 'matching entry' bmse000907 1 no Sigma-Aldrich C8276_SIGMA ? '6-Chloropurine riboside' 'matching entry' bmse000907 1 no EINECS 226-438-4 ? '6-Chloropurine riboside' 'matching entry' bmse000907 1 no ZINC ZINC00241780 ? '6-Chloropurine riboside' 'matching entry' bmse000907 1 no ChemIDplus 005399871 ? '6-Chloropurine riboside' 'matching entry' bmse000907 1 no ChEMBL CHEMBL397974 ? '6-Chloropurine riboside' 'matching entry' bmse000907 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 bmse000907 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000907 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '6-Chloropurine riboside' 'natural abundance' 1 $6-Chloropurine-riboside Solute 57 mM sigma/aldrich '6-Chloropurine riboside' bmse000907 1 2 DMSO ? ? ? Solvent 100 % ? ? bmse000907 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000907 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000907 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000907 1 temperature 298 K bmse000907 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000907 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000907 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000907 1 Processing bmse000907 1 'Data analysis' bmse000907 1 'Peak picking' bmse000907 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000907 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000907 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000907 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000907 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000907 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000907 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000907 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000907 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000907 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000907 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000907 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000907 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000907 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000907 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000907 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000907 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000907 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000907 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000907 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000907 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000907 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000907 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000907 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000907 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000907 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000907 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000907 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000907 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000907 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000907 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000907 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000907 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000907 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000907 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000907 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000907 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000907 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000907 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000907 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000907 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000907 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000907 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000907 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 8012.82051282051 bmse000907 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000907 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000907 1 2 bmse000907 1 3 bmse000907 1 4 bmse000907 1 5 bmse000907 1 6 bmse000907 1 7 bmse000907 1 8 bmse000907 1 9 bmse000907 1 10 bmse000907 1 11 bmse000907 1 12 bmse000907 1 13 bmse000907 1 14 bmse000907 1 15 bmse000907 1 16 bmse000907 1 17 bmse000907 1 18 bmse000907 1 19 bmse000907 1 20 bmse000907 1 21 bmse000907 1 22 bmse000907 1 23 bmse000907 1 24 bmse000907 1 25 bmse000907 1 26 bmse000907 1 27 bmse000907 1 28 bmse000907 1 29 bmse000907 1 30 bmse000907 1 31 bmse000907 1 32 bmse000907 1 33 bmse000907 1 34 bmse000907 1 35 bmse000907 1 36 bmse000907 1 37 bmse000907 1 38 bmse000907 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 Height bmse000907 1 2 9.40 Height bmse000907 1 3 6.40 Height bmse000907 1 4 6.44 Height bmse000907 1 5 3.59 Height bmse000907 1 6 3.54 Height bmse000907 1 7 3.62 Height bmse000907 1 8 3.65 Height bmse000907 1 9 1.90 Height bmse000907 1 10 4.01 Height bmse000907 1 11 1.93 Height bmse000907 1 12 0.76 Height bmse000907 1 13 2.04 Height bmse000907 1 14 2.05 Height bmse000907 1 15 0.78 Height bmse000907 1 16 1.24 Height bmse000907 1 17 3.11 Height bmse000907 1 18 3.17 Height bmse000907 1 19 1.31 Height bmse000907 1 20 1.48 Height bmse000907 1 21 4.54 Height bmse000907 1 22 4.53 Height bmse000907 1 23 1.52 Height bmse000907 1 24 1.09 Height bmse000907 1 25 1.66 Height bmse000907 1 26 1.29 Height bmse000907 1 27 1.81 Height bmse000907 1 28 2.44 Height bmse000907 1 29 1.54 Height bmse000907 1 30 1.55 Height bmse000907 1 31 2.04 Height bmse000907 1 32 2.07 Height bmse000907 1 33 1.78 Height bmse000907 1 34 1.43 Height bmse000907 1 35 1.44 Height bmse000907 1 36 1.47 Height bmse000907 1 37 1.10 Height bmse000907 1 38 13.28 Height bmse000907 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.9693 bmse000907 1 2 1 8.8317 bmse000907 1 3 1 6.0601 bmse000907 1 4 1 6.0496 bmse000907 1 5 1 5.6172 bmse000907 1 6 1 5.6058 bmse000907 1 7 1 5.2999 bmse000907 1 8 1 5.2897 bmse000907 1 9 1 5.1384 bmse000907 1 10 1 5.1274 bmse000907 1 11 1 5.1166 bmse000907 1 12 1 4.6138 bmse000907 1 13 1 4.6034 bmse000907 1 14 1 4.5931 bmse000907 1 15 1 4.5827 bmse000907 1 16 1 4.2178 bmse000907 1 17 1 4.2085 bmse000907 1 18 1 4.1997 bmse000907 1 19 1 4.1902 bmse000907 1 20 1 4.0097 bmse000907 1 21 1 4.0019 bmse000907 1 22 1 3.9940 bmse000907 1 23 1 3.9861 bmse000907 1 24 1 3.7370 bmse000907 1 25 1 3.7276 bmse000907 1 26 1 3.7185 bmse000907 1 27 1 3.7129 bmse000907 1 28 1 3.7037 bmse000907 1 29 1 3.6947 bmse000907 1 30 1 3.6185 bmse000907 1 31 1 3.6102 bmse000907 1 32 1 3.6077 bmse000907 1 33 1 3.5993 bmse000907 1 34 1 3.5946 bmse000907 1 35 1 3.5862 bmse000907 1 36 1 3.5835 bmse000907 1 37 1 3.5753 bmse000907 1 38 1 3.3675 bmse000907 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000907 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000907 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000907 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000907 2 2 bmse000907 2 3 bmse000907 2 4 bmse000907 2 5 bmse000907 2 6 bmse000907 2 7 bmse000907 2 8 bmse000907 2 9 bmse000907 2 10 bmse000907 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.18 Height bmse000907 2 2 0.62 Height bmse000907 2 3 0.64 Height bmse000907 2 4 1.14 Height bmse000907 2 5 0.68 Height bmse000907 2 6 1.39 Height bmse000907 2 7 1.27 Height bmse000907 2 8 1.41 Height bmse000907 2 9 1.44 Height bmse000907 2 10 1.12 Height bmse000907 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 151.6742 bmse000907 2 2 1 151.5006 bmse000907 2 3 1 149.1762 bmse000907 2 4 1 145.6765 bmse000907 2 5 1 131.2622 bmse000907 2 6 1 88.0056 bmse000907 2 7 1 85.5647 bmse000907 2 8 1 73.8191 bmse000907 2 9 1 69.9170 bmse000907 2 10 1 60.8499 bmse000907 2 stop_ save_