Dataset

YAC_1D (Compound 7) Tephrinone[15]

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

Chemical Information

molecular Image
InChI InChI=1S/C21H22O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-9,12,18,23H,10-11H2,1-3H3
SMILES COC1=C(CC=C(C)C)C2=C(C(=O)CC(C3=CC=CC=C3)O2)C(O)=C1
InChI Key NISHDQWTPMJBJI-UHFFFAOYSA-N
Molecular Formula C21H22O4
Exact Mass 338.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s432.d2206
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2206
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
  • 5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.0016 K

    magnetic field strength : 18.790826226708365 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [20.0303046547585, 20.0303046547585]

    number of data points : 3 points

    relaxation time measurement : 2.5 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL1089227 ChEMBL
    J1.176.656K Nikkaji
    LMPK12140171 LipidMaps
    156589 PubChem
    60069194 NMRShiftDB
    16050234 PubChem: Thomson Pharma
    75291-75-7 ACToR
    187002 ChEBI
    The data in this table is sourced from UniChem at EBI.