Dataset

YAC_4C (Compound 16) 12a-Hydroxyrotenone[14]

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

Chemical Information

molecular Image
InChI InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1
SMILES C=C(C)[C@H]1CC2=C(C=CC3=C2O[C@@H]2COC4=CC(OC)=C(OC)C=C4[C@]2(O)C3=O)O1
InChI Key JFVKWCYZKMUTLH-AYPBNUJASA-N
Exact Mass 410.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s433.d2215
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2215
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,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
    • 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 : 297.9982 K

    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
    CHEMBL240545 ChEMBL
    C10464 KEGG Ligand
    68051 ChEBI
    CB41484379 ChemicalBook
    J12.204A Nikkaji
    50480247 BindingDB
    68184 PubChem
    HMDB0034145 Human Metabolome Database
    60026042 NMRShiftDB
    123103188 PubChem: Thomson Pharma
    509-96-6 ACToR
    ZINC000004098734 ZINC
    MTBLC68051 Metabolights
    The data in this table is sourced from UniChem at EBI.