Dataset

YAC_4A (Compound 13) Tephrosin.tocsy

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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s427.d2164
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2164
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
  • (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 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 : 297.9993 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
    60069148 NMRShiftDB
    114909 PubChem
    PD044155 ProbesDrugs
    14879685 PubChem: Thomson Pharma
    76-80-2 ACToR
    10143339 eMolecules
    DTXSID20878627 EPA CompTox Dashboard
    MTBLC9442 Metabolights
    ZINC000004098748 ZINC
    9442 ChEBI
    SCHEMBL766277 SureChEMBL
    9C081V83CC FDA SRS
    CHEMBL241806 ChEMBL
    C10535 KEGG Ligand
    HY-N1166 MedChemExpress
    CB81484766 ChemicalBook
    LMPK12060047 LipidMaps
    J2.265.546I Nikkaji
    MCULE-5773910433 Mcule
    50505206 BindingDB
    The data in this table is sourced from UniChem at EBI.