Dataset

Genistein annotated NMR 400 MHz DMSOd6 data[1H.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.d1255
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1255
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 128 scans

    nuclear magnetic resonance pulse sequence : proton.jxp

    Spectral Width : 25.05370594702938

    number of data points : 32768 points

    relaxation time measurement : 26 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
    Molport-000-003-911 molport
    19459 bindingdb
    The data in this table is sourced from UniChem at EBI.