Dataset

YAC_3D (Compound 21) Tephrowatsin A.tocsy

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

Chemical Information

molecular Image
InChI InChI=1S/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3
SMILES COC1=CC(OC)=C2C(=C1CC=C(C)C)OC(C1=CC=CC=C1)CC2O
InChI Key ADIMMCHZVYYGPW-UHFFFAOYSA-N
Molecular Formula C22H26O4
Exact Mass 354.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s438.d2260
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2260
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
  • 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
    • 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 : 297.9995 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
    3536735 PubChem
    The data in this table is sourced from UniChem at EBI.