Dataset

YAC_4B (Compound 14) Rotenone[15]

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

Chemical Information

molecular Image
InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
SMILES C=C(C)[C@H]1CC2=C(C=CC3=C2O[C@@H]2COC4=CC(OC)=C(OC)C=C4[C@@H]2C3=O)O1
InChI Key JUVIOZPCNVVQFO-HBGVWJBISA-N
Molecular Formula C23H22O6
Exact Mass 394.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s434.d2226
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2226
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
  • (1S,6R,13S)-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 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 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
    LSM-5260 LINCS
    03L9OT429T FDA SRS
    12679-58-2 ACToR
    83-79-4 ACToR
    PD002240 ProbesDrugs
    60066336 NMRShiftDB
    15223194 PubChem: Thomson Pharma
    rotenone Atlas
    510195 eMolecules
    30157212 eMolecules
    ZINC000003860715 ZINC
    CB6397762 ChemicalBook
    DB11457 DrugBank
    HMDB0034436 Human Metabolome Database
    777 Brenda
    MTBLC28201 Metabolights
    MCULE-7287067191 Mcule
    SCHEMBL42253 SureChEMBL
    J108.000H Nikkaji
    PAXWAN CCDC
    LMPK12060007 LipidMaps
    DTXSID6021248 EPA CompTox Dashboard
    HY-B1756 MedChemExpress
    970 PDBe
    50135527 BindingDB
    ROTENONE rxnorm
    MCULE-7415617623 Mcule
    6758 PubChem
    C07593 KEGG Ligand
    28201 ChEBI
    CHEMBL429023 ChEMBL
    The data in this table is sourced from UniChem at EBI.