Dataset

YAC_5A (Compound 18) 3-hydroxy-2-methoxy-8,9-methylenedioxyptero-carpene[50]

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

Chemical Information

molecular Image
InChI InChI=1S/C17H12O6/c1-19-14-3-9-12(4-11(14)18)20-6-10-8-2-15-16(22-7-21-15)5-13(8)23-17(9)10/h2-6,17-18H,7H2,1H3
SMILES COC1=CC2=C(C=C1O)OC=C1C3=C(C=C4OCOC4=C3)OC12
InChI Key UZUDLRROXKVFJB-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s428.d2175
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2175
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
  • nfdi4chem-mol4906 (Unknown Molecule)
    • 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 : 297.9993 K

    magnetic field strength : 18.790826226708365 Tesla

    number of scans : 8 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
    No additional information available for this Dataset.