Dataset

YAC_4A (Compound 13) Tephrosin[17]

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

Chemical Information

molecular Image
InChI InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
SMILES COC1=C(OC)C=C2C(=C1)OC[C@H]1OC3=C(C=CC4=C3C=CC(C)(C)O4)C(=O)[C@@]21O
InChI Key AQBZCCQCDWNNJQ-AUSIDOKSSA-N
Exact Mass 410.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s427.d2167
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2167
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
  • (1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
    • 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 : 298.007 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
    LMPK12060047 lipidmaps
    CHEMBL241806 chembl
    766277 surechembl
    114909 pubchem
    9C081V83CC fdasrs
    PD044155 probes_and_drugs
    51233042 bindingdb
    Molport-001-741-495 molport
    The data in this table is sourced from UniChem at EBI.