Dataset

YAC_3P (Compound 19) Isoliquiritigenin[14]

A secondary metabolite determined by NMR spectroscopic, mass spectrometric, and single-crystal X-ray diffractometric analyses.

Chemical Information

molecular Image
InChI InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H
SMILES O=C(C=CC1=CC=C(O)C=C1)C1=C(O)C=C(O)C=C1
InChI Key DXDRHHKMWQZJHT-UHFFFAOYSA-N
Molecular Formula C15H12O4
Exact Mass 256.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s439.d2270
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2270
Version
Author Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A.
Maintainer
Language english
MetadataPublished 2024-03-05T20:39:34.000000Z
Related Molecule
  • 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    • Field Value
    Measurement Technique total correlation spectroscopy
    Measurement Variables
    NMR solvent : CD3CN

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001

    Temperature : 297.9993 K

    magnetic field strength : 18.790826226708365 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : dipsi2gpphzs

    Spectral Width : [20.0303046547585, 20.0303046547585]

    number of data points : 3 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    PD055486 ProbesDrugs
    425 PubChem
    94010 ChEBI
    45233 Brenda
    MCULE-2961278599 Mcule
    CHEMBL3183256 ChEMBL
    The data in this table is sourced from UniChem at EBI.