Dataset

Quercetin, dihydrate annotated NMR 400 MHz DMSOd6 data[COSY.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.d1012
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1012
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 correlation spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    14898468 PubChem: Thomson Pharma
    5280343 PubChem
    PD001643 ProbesDrugs
    quercetin Atlas
    LSM-4199 LINCS
    117-39-5 ACToR
    Quercetin(Sophoretin) Selleck
    9IKM0I5T1E FDA SRS
    19386 Brenda
    HMDB0005794 Human Metabolome Database
    212703 Brenda
    CB3230765 ChemicalBook
    ZINC000003869685 ZINC
    14893 Brenda
    57443 Brenda
    MTBLC16243 Metabolights
    137 Brenda
    37996 Brenda
    MCULE-2433372790 Mcule
    SCHEMBL19723 SureChEMBL
    16243 ChEBI
    QUE PDBe
    C00389 KEGG Ligand
    DB04216 DrugBank
    12014036 PubChem: Drugs of the Future
    CHEMBL50 ChEMBL
    3514 DrugCentral
    7460 BindingDB
    229833 Brenda
    229834 Brenda
    QUERCETIN rxnorm
    QUERCETIN clinicaltrials
    HY-18085 MedChemExpress
    43252 Brenda
    DTXSID4021218 EPA CompTox Dashboard
    LMPK12110004 LipidMaps
    5346 Guide to Pharmacology
    J2.907F Nikkaji
    NAFZEC CCDC
    QUERCETIN DailyMed
    729752 eMolecules
    60005079 NMRShiftDB
    110161 Brenda
    215295 Brenda
    The data in this table is sourced from UniChem at EBI.