Dataset

Apigenin annotated NMR 400MHz DMSOd6 data[HMBC.jdf]

NMR data for Apiginenin 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/E5TGKA, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
SMILES O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key KZNIFHPLKGYRTM-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s187.d828
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D828
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-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp

    Spectral Width : [13.761894815973884, 250.19477286470737]

    number of data points : 4096 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB07352 drugbank
    CHEBI:18388 chebi
    LMPK12110005 lipidmaps
    AGI rcsb_pdb
    CHEMBL28 chembl
    19428 surechembl
    29351464 surechembl
    5280443 pubchem
    4136 gtopdb
    PD002200 probes_and_drugs
    JINJEZ CCDC
    15568 brenda
    223510 brenda
    48200 brenda
    48201 brenda
    515 brenda
    56859 brenda
    9939 brenda
    7V515PI7F6 fdasrs
    HMDB0002124 hmdb
    Molport-001-740-354 molport
    7458 bindingdb
    The data in this table is sourced from UniChem at EBI.