data_bmse000907 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.Details ? _Entry.BMRB_internal_directory_name 6_chloropurine_riboside 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 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 stop_ save_ 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 _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 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_ 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.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 "6-Chloropurine riboside" 1 $6-Chloropurine-riboside yes native no no ? ? ? bmse000907 1 stop_ save_ save_6-Chloropurine-riboside _Entity.Sf_category entity _Entity.Sf_framecode 6-Chloropurine-riboside _Entity.Entry_ID bmse000907 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.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 $6-Chloropurine-riboside . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000907 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 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.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 $6-Chloropurine-riboside . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000907 1 stop_ save_ 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.PDB_code ? _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.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 '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 standards/6_chloropurine_riboside/lit/93003.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/6_chloropurine_riboside/lit/93003.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 "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_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.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.Entry_ID _Chem_comp_atom.Comp_ID Cl1 Cl ? ? ? ? 2.8660 -3.5622 bmse000907 1 O2 O ? ? ? ? 4.4026 1.0030 bmse000907 1 O3 O ? ? ? ? 6.7485 -0.0888 bmse000907 1 O4 O ? ? ? ? 6.7523 2.0868 bmse000907 1 O5 O ? ? ? ? 3.7066 2.9722 bmse000907 1 N6 N ? ? ? ? 4.6783 -0.7575 bmse000907 1 N7 N ? ? ? ? 4.6783 -2.3670 bmse000907 1 N8 N ? ? ? ? 2.8660 -0.5622 bmse000907 1 N9 N ? ? ? ? 2.0000 -2.0622 bmse000907 1 C10 C ? ? ? ? 5.9405 0.5004 bmse000907 1 C11 C ? ? ? ? 4.9889 0.1930 bmse000907 1 C12 C ? ? ? ? 5.9422 1.5004 bmse000907 1 C13 C ? ? ? ? 4.9917 1.8110 bmse000907 1 C14 C ? ? ? ? 4.6844 2.7626 bmse000907 1 C15 C ? ? ? ? 3.7320 -1.0622 bmse000907 1 C16 C ? ? ? ? 5.2619 -1.5622 bmse000907 1 C17 C ? ? ? ? 3.7320 -2.0622 bmse000907 1 C18 C ? ? ? ? 2.8660 -2.5622 bmse000907 1 C19 C ? ? ? ? 2.0000 -1.0622 bmse000907 1 H20 H ? ? ? ? 6.4934 0.7809 bmse000907 1 H21 H ? ? ? ? 5.4266 -0.2461 bmse000907 1 H22 H ? ? ? ? 5.8463 2.1129 bmse000907 1 H23 H ? ? ? ? 4.3795 1.9091 bmse000907 1 H24 H ? ? ? ? 5.2985 2.8479 bmse000907 1 H25 H ? ? ? ? 4.7071 3.3822 bmse000907 1 H26 H ? ? ? ? 7.3154 0.1624 bmse000907 1 H27 H ? ? ? ? 6.6886 2.7035 bmse000907 1 H28 H ? ? ? ? 5.8819 -1.5622 bmse000907 1 H29 H ? ? ? ? 3.5160 3.5622 bmse000907 1 H30 H ? ? ? ? 1.4631 -0.7522 bmse000907 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID Cl1 Cl1 ? bmse000907 1 O2 O2 ? bmse000907 1 O3 O3 ? bmse000907 1 O4 O4 ? bmse000907 1 O5 O5 ? bmse000907 1 N6 N6 ? bmse000907 1 N7 N7 ? bmse000907 1 N8 N8 ? bmse000907 1 N9 N9 ? bmse000907 1 C10 C10 ? bmse000907 1 C11 C11 ? bmse000907 1 C12 C12 ? bmse000907 1 C13 C13 ? bmse000907 1 C14 C14 ? bmse000907 1 C15 C15 ? bmse000907 1 C16 C16 ? bmse000907 1 C17 C17 ? bmse000907 1 C18 C18 ? bmse000907 1 C19 C19 ? bmse000907 1 H20 H20 ? bmse000907 1 H21 H21 ? bmse000907 1 H22 H22 ? bmse000907 1 H23 H23 ? bmse000907 1 H24 H24 ? bmse000907 1 H25 H25 ? bmse000907 1 H26 H26 ? bmse000907 1 H27 H27 ? bmse000907 1 H28 H28 ? bmse000907 1 H29 H29 ? bmse000907 1 H30 H30 ? 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING Cl1 C18 ? bmse000907 1 2 covalent SING O2 C11 ? bmse000907 1 3 covalent SING O2 C13 ? bmse000907 1 4 covalent SING C10 O3 ? bmse000907 1 5 covalent SING O3 H26 ? bmse000907 1 6 covalent SING C12 O4 ? bmse000907 1 7 covalent SING O4 H27 ? bmse000907 1 8 covalent SING O5 C14 ? bmse000907 1 9 covalent SING O5 H29 ? bmse000907 1 10 covalent SING C11 N6 ? bmse000907 1 11 covalent SING N6 C15 ? bmse000907 1 12 covalent SING N6 C16 ? bmse000907 1 13 covalent DOUB N7 C16 ? bmse000907 1 14 covalent SING N7 C17 ? bmse000907 1 15 covalent SING N8 C15 ? bmse000907 1 16 covalent DOUB N8 C19 ? bmse000907 1 17 covalent DOUB N9 C18 ? bmse000907 1 18 covalent SING N9 C19 ? bmse000907 1 19 covalent SING C10 C11 ? bmse000907 1 20 covalent SING C10 C12 ? bmse000907 1 21 covalent SING C10 H20 ? bmse000907 1 22 covalent SING C11 H21 ? bmse000907 1 23 covalent SING C12 C13 ? bmse000907 1 24 covalent SING C12 H22 ? bmse000907 1 25 covalent SING C13 C14 ? bmse000907 1 26 covalent SING C13 H23 ? bmse000907 1 27 covalent SING C14 H24 ? bmse000907 1 28 covalent SING C14 H25 ? bmse000907 1 29 covalent DOUB C15 C17 ? bmse000907 1 30 covalent SING C16 H28 ? bmse000907 1 31 covalent SING C17 C18 ? bmse000907 1 32 covalent SING C19 H30 ? 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_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 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_ 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.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 "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_ 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_err _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_ 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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000907 _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_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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/6_chloropurine_riboside/nmr/bmse000907/1H/ "Time-domain (raw spectral data)" ? bmse000907 1 1 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/1H/00.png "Spectral image" ? bmse000907 1 1 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/1H/01.png "Spectral image" ? bmse000907 1 1 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/1H/02.png "Spectral image" ? bmse000907 1 2 standards/6_chloropurine_riboside/nmr/bmse000907/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000907 1 2 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000907 1 2 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000907 1 3 standards/6_chloropurine_riboside/nmr/bmse000907/13C/ "Time-domain (raw spectral data)" ? bmse000907 1 3 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/13C/00.png "Spectral image" ? bmse000907 1 3 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/13C/01.png "Spectral image" ? bmse000907 1 4 standards/6_chloropurine_riboside/nmr/bmse000907/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000907 1 4 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000907 1 4 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000907 1 5 standards/6_chloropurine_riboside/nmr/bmse000907/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000907 1 5 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000907 1 5 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000907 1 6 standards/6_chloropurine_riboside/nmr/bmse000907/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000907 1 6 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000907 1 6 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000907 1 7 standards/6_chloropurine_riboside/nmr/bmse000907/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000907 1 7 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000907 1 7 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000907 1 8 standards/6_chloropurine_riboside/nmr/bmse000907/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000907 1 8 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000907 1 8 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000907 1 9 standards/6_chloropurine_riboside/nmr/bmse000907/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000907 1 9 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000907 1 9 standards/6_chloropurine_riboside/nmr/bmse000907/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000907 1 stop_ save_ 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 _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 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_ 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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_