Dataset

Compound_3_YAC_4P Rhodiflavan B[17]

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

Chemical Information

molecular Image
InChI InChI=1S/C31H40O5/c1-20(2)12-15-30(16-13-21(3)4)28-27(24(32)18-26(36-28)23-10-8-7-9-11-23)25(33)19-31(35,29(30)34)17-14-22(5)6/h7-14,24,26,32,35H,15-19H2,1-6H3
SMILES CC(C)=CCC1(O)CC(=O)C2=C(OC(C3=CC=CC=C3)CC2O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChI Key LRYJYQKNRIGCKD-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s440.d2282
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2282
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-mol1242 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear multiple bond 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 : 297.9949 K

    magnetic field strength : 18.790826226708365 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : [20.0303046547585, 238.954629022562]

    number of data points : 3 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.