Dataset

YAC_3M (Compound 15) 6-Hydroxyrotenone.tocsy

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

Chemical Information

molecular Image
InChI InChI=1S/C23H22O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15,19,22-23,25H,1,8H2,2-4H3
SMILES C=C(C)C1CC2=C(C=CC3=C2OC2C(O)OC4=CC(OC)=C(OC)C=C4C2C3=O)O1
InChI Key OFLJOIFZMITSOL-UHFFFAOYSA-N
Molecular Formula C23H22O7
Exact Mass 410.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s436.d2241
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2241
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
  • 21-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
    • Field Value
    Measurement Technique total correlation spectroscopy
    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 : 298.0007 K

    irradiation frequency : 800.066 MHz , 800.066 MHz

    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
    14427381 PubChem
    LMPK12060030 LipidMaps
    The data in this table is sourced from UniChem at EBI.