Dataset

Kaempferol annotated NMR 400 MHz DMSOd6 data[HSQC.jdx]

NMR data for 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/B4IHJ7, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
SMILES O=C1C(O)=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key IYRMWMYZSQPJKC-UHFFFAOYSA-N
Molecular Formula C15H10O6
Exact Mass 286.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s216.d1177
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1177
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
  • 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB01852 drugbank
    CHEBI:28499 chebi
    LMPK12110003 lipidmaps
    KMP rcsb_pdb
    CHEMBL150 chembl
    18817 surechembl
    29378805 surechembl
    5280863 pubchem
    731P2LE49E fdasrs
    11052 gtopdb
    PD000231 probes_and_drugs
    EJEPOA CCDC
    243651 brenda
    35794 brenda
    408 brenda
    43511 brenda
    62438 brenda
    7628 brenda
    HMDB0005801 hmdb
    Molport-001-741-568 molport
    7462 bindingdb
    The data in this table is sourced from UniChem at EBI.