Dataset

Quercetin, dihydrate annotated NMR 400 MHz DMSOd6 data[HMBC.jdx]

NMR data for Quercetin 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/ELUTIL, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
SMILES O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC2=C1C(O)=CC(O)=C2
InChI Key REFJWTPEDVJJIY-UHFFFAOYSA-N
Molecular Formula C15H10O7
Exact Mass 302.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s203.d1011
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1011
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
  • 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['13C', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB04216 drugbank
    CHEBI:16243 chebi
    LMPK12110004 lipidmaps
    QUE rcsb_pdb
    CHEMBL50 chembl
    19723 surechembl
    29351036 surechembl
    29353785 surechembl
    29723041 surechembl
    5280343 pubchem
    9IKM0I5T1E fdasrs
    5346 gtopdb
    PD001643 probes_and_drugs
    NAFZEC CCDC
    110161 brenda
    137 brenda
    14893 brenda
    19386 brenda
    212703 brenda
    215295 brenda
    229833 brenda
    229834 brenda
    37996 brenda
    43252 brenda
    57443 brenda
    HMDB0005794 hmdb
    Molport-001-740-557 molport
    3514 drugcentral
    7460 bindingdb
    The data in this table is sourced from UniChem at EBI.