Dataset

Genistein annotated NMR 400 MHz DMSOd6 data[COSY.jdf]

NMR data for Genistein Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/Q60UKK, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
SMILES O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC(O)=C12
InChI Key TZBJGXHYKVUXJN-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s223.d1263
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1263
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width : [13.761894815973884, 11.000800429903302]

    number of data points : 5120 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB01645 drugbank
    CHEBI:28088 chebi
    LMPK12050218 lipidmaps
    GEN rcsb_pdb
    CHEMBL44 chembl
    19166 surechembl
    29352944 surechembl
    5280961 pubchem
    DH2M523P0H fdasrs
    2826 gtopdb
    PD002146 probes_and_drugs
    GENIST CCDC
    164054 brenda
    182914 brenda
    182915 brenda
    182916 brenda
    182917 brenda
    182918 brenda
    229472 brenda
    229473 brenda
    27105 brenda
    377 brenda
    43512 brenda
    56864 brenda
    HMDB0003217 hmdb
    128498 bindingdb
    171958 bindingdb
    178753 bindingdb
    201022 bindingdb
    201023 bindingdb
    201024 bindingdb
    201025 bindingdb
    201026 bindingdb
    221278 bindingdb
    221283 bindingdb
    34698 bindingdb
    34712 bindingdb
    36075 bindingdb
    36131 bindingdb
    37264 bindingdb
    37283 bindingdb
    390060 bindingdb
    42519 bindingdb
    43277 bindingdb
    43294 bindingdb
    43312 bindingdb
    50011805 bindingdb
    50014250 bindingdb
    50014252 bindingdb
    50025351 bindingdb
    50025352 bindingdb
    50065174 bindingdb
    50075482 bindingdb
    50075751 bindingdb
    50076985 bindingdb
    50078285 bindingdb
    50078296 bindingdb
    50080083 bindingdb
    50080098 bindingdb
    50101067 bindingdb
    50101097 bindingdb
    50101113 bindingdb
    50116716 bindingdb
    50116729 bindingdb
    50129545 bindingdb
    50129717 bindingdb
    50129722 bindingdb
    50146964 bindingdb
    50153609 bindingdb
    50153610 bindingdb
    50171802 bindingdb
    50193268 bindingdb
    50193275 bindingdb
    50221829 bindingdb
    50221832 bindingdb
    50235101 bindingdb
    50235104 bindingdb
    50235107 bindingdb
    50235110 bindingdb
    50236872 bindingdb
    50236891 bindingdb
    50238455 bindingdb
    50259341 bindingdb
    50259370 bindingdb
    50269044 bindingdb
    50280673 bindingdb
    50280677 bindingdb
    50283460 bindingdb
    50283623 bindingdb
    50310378 bindingdb
    50310382 bindingdb
    50316589 bindingdb
    50316812 bindingdb
    50316821 bindingdb
    50324231 bindingdb
    50324245 bindingdb
    50363085 bindingdb
    50363090 bindingdb
    50368992 bindingdb
    50369011 bindingdb
    50371068 bindingdb
    50371103 bindingdb
    50385380 bindingdb
    50385417 bindingdb
    50390722 bindingdb
    50390723 bindingdb
    50390728 bindingdb
    50390733 bindingdb
    50401726 bindingdb
    50416206 bindingdb
    50428942 bindingdb
    50428949 bindingdb
    50451925 bindingdb
    50514602 bindingdb
    50555474 bindingdb
    50563340 bindingdb
    50579915 bindingdb
    50598255 bindingdb
    50598269 bindingdb
    50613047 bindingdb
    50627933 bindingdb
    50714543 bindingdb
    50732955 bindingdb
    50732966 bindingdb
    50742833 bindingdb
    50742834 bindingdb
    50772134 bindingdb
    50772159 bindingdb
    50772176 bindingdb
    50827165 bindingdb
    50828322 bindingdb
    50828333 bindingdb
    50828335 bindingdb
    50828342 bindingdb
    50838009 bindingdb
    50839037 bindingdb
    50848160 bindingdb
    50848161 bindingdb
    50865171 bindingdb
    50870514 bindingdb
    50874398 bindingdb
    50874408 bindingdb
    50875325 bindingdb
    50888297 bindingdb
    50987614 bindingdb
    51001699 bindingdb
    51035917 bindingdb
    51037792 bindingdb
    51048196 bindingdb
    51048198 bindingdb
    51081541 bindingdb
    51082508 bindingdb
    51105769 bindingdb
    51113325 bindingdb
    51127675 bindingdb
    51134798 bindingdb
    51134806 bindingdb
    51149162 bindingdb
    51167104 bindingdb
    51167189 bindingdb
    51168135 bindingdb
    51168172 bindingdb
    51168192 bindingdb
    51173726 bindingdb
    51173745 bindingdb
    51184024 bindingdb
    51322226 bindingdb
    51322227 bindingdb
    51322231 bindingdb
    51322241 bindingdb
    51322242 bindingdb
    51322250 bindingdb
    51322720 bindingdb
    51322732 bindingdb
    51363227 bindingdb
    51363250 bindingdb
    51385524 bindingdb
    51440339 bindingdb
    51440342 bindingdb
    51440375 bindingdb
    51440381 bindingdb
    51464203 bindingdb
    51464207 bindingdb
    51478456 bindingdb
    51488312 bindingdb
    51488332 bindingdb
    51509636 bindingdb
    51509860 bindingdb
    51511063 bindingdb
    51516789 bindingdb
    51516793 bindingdb
    51525601 bindingdb
    51528653 bindingdb
    51536889 bindingdb
    51571963 bindingdb
    51576352 bindingdb
    Molport-000-003-911 molport
    The data in this table is sourced from UniChem at EBI.