Dataset

YAC_1R (Compound 9) Quercetol B.hsqc

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

Chemical Information

molecular Image
InChI InChI=1S/C23H28O4/c1-15(2)11-12-17-19(24-3)14-21(26-5)22-20(25-4)13-18(27-23(17)22)16-9-7-6-8-10-16/h6-11,14,18,20H,12-13H2,1-5H3
SMILES COC1=CC(OC)=C2C(=C1CC=C(C)C)OC(C1=CC=CC=C1)CC2OC
InChI Key QYAYIWOQUZDATC-UHFFFAOYSA-N
Molecular Formula C23H28O4
Exact Mass 368.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s425.d2146
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2146
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 2024-03-05 20:39:34
Related Molecule
  • 4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.0021 K

    irradiation frequency : 800.066 MHz , 201.176755713 MHz

    magnetic field strength : 18.790826226708365 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.4

    Spectral Width : 16.0242437015751 , 180.085349883098

    number of data points : 3 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    74135948 PubChem
    The data in this table is sourced from UniChem at EBI.