Dataset

Quercetin, dihydrate annotated NMR 400 MHz DMSOd6 data[1H.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.d1006
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1006
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : single_pulse_dec

    Spectral Width :

    number of data points : 838862 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
    QUE pdbe
    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
    DTXSID4021218 comptox
    NCT00065676 clinicaltrials
    NCT00455416 clinicaltrials
    NCT00913081 clinicaltrials
    NCT01185067 clinicaltrials
    NCT01348204 clinicaltrials
    NCT01375101 clinicaltrials
    NCT01376011 clinicaltrials
    NCT01438320 clinicaltrials
    NCT01708278 clinicaltrials
    NCT01720147 clinicaltrials
    NCT01722669 clinicaltrials
    NCT01732393 clinicaltrials
    NCT01839344 clinicaltrials
    NCT01912820 clinicaltrials
    NCT02180022 clinicaltrials
    NCT02226484 clinicaltrials
    NCT02463357 clinicaltrials
    NCT02848131 clinicaltrials
    NCT02874989 clinicaltrials
    NCT02989129 clinicaltrials
    NCT03476330 clinicaltrials
    NCT03943459 clinicaltrials
    NCT03989271 clinicaltrials
    NCT04063124 clinicaltrials
    NCT04258410 clinicaltrials
    NCT04313634 clinicaltrials
    NCT04578158 clinicaltrials
    NCT04685590 clinicaltrials
    NCT04733534 clinicaltrials
    NCT04785300 clinicaltrials
    NCT04851821 clinicaltrials
    NCT04853199 clinicaltrials
    NCT04907253 clinicaltrials
    NCT04946383 clinicaltrials
    NCT05062486 clinicaltrials
    NCT05276895 clinicaltrials
    NCT05422885 clinicaltrials
    NCT05456022 clinicaltrials
    NCT05456022 clinicaltrials
    NCT05506488 clinicaltrials
    NCT05653258 clinicaltrials
    NCT05680662 clinicaltrials
    NCT05724329 clinicaltrials
    NCT05724329 clinicaltrials
    NCT05838560 clinicaltrials
    NCT05928546 clinicaltrials
    NCT06003270 clinicaltrials
    NCT06018467 clinicaltrials
    NCT06355037 clinicaltrials
    Molport-001-740-557 molport
    3514 drugcentral
    7460 bindingdb
    The data in this table is sourced from UniChem at EBI.