Dataset

Genistein annotated NMR 400 MHz DMSOd6 data[13C.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.d1261
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1261
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 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 4096 scans

    nuclear magnetic resonance pulse sequence : carbon.jxp

    Spectral Width : 314.0070760448474

    number of data points : 32768 points

    relaxation time measurement : 2 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
    GEN pdbe
    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
    DTXSID5022308 comptox
    NCT00000613 clinicaltrials
    NCT00001696 clinicaltrials
    NCT00005827 clinicaltrials
    NCT00010686 clinicaltrials
    NCT00016744 clinicaltrials
    NCT00058266 clinicaltrials
    NCT00099008 clinicaltrials
    NCT00118040 clinicaltrials
    NCT00244907 clinicaltrials
    NCT00244933 clinicaltrials
    NCT00276835 clinicaltrials
    NCT00287690 clinicaltrials
    NCT00290758 clinicaltrials
    NCT00355953 clinicaltrials
    NCT00376948 clinicaltrials
    NCT00504335 clinicaltrials
    NCT00541710 clinicaltrials
    NCT00546039 clinicaltrials
    NCT00584532 clinicaltrials
    NCT00590538 clinicaltrials
    NCT00769990 clinicaltrials
    NCT00882765 clinicaltrials
    NCT01126879 clinicaltrials
    NCT01325311 clinicaltrials
    NCT01489813 clinicaltrials
    NCT01497977 clinicaltrials
    NCT01628471 clinicaltrials
    NCT01664650 clinicaltrials
    NCT01985763 clinicaltrials
    NCT02567799 clinicaltrials
    NCT02624388 clinicaltrials
    NCT02766478 clinicaltrials
    NCT02796794 clinicaltrials
    NCT03040531 clinicaltrials
    NCT04482595 clinicaltrials
    NCT04650555 clinicaltrials
    Molport-000-003-911 molport
    19459 bindingdb
    The data in this table is sourced from UniChem at EBI.