Dataset

Compound_4_YAC_4D[15]

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

Chemical Information

molecular Image
InChI InChI=1S/C24H28O4/c1-15(2)10-12-24(13-11-16(3)4)22(27)21(26)20-18(25)14-19(28-23(20)24)17-8-6-5-7-9-17/h5-11,18-19,25H,12-14H2,1-4H3
SMILES CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C2=C1OC(C1=CC=CC=C1)CC2O
InChI Key ISJFYXNDUPZGQM-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s430.d2188
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2188
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-mol3441 (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 : 298.0017 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
    No additional information available for this Dataset.