Dataset

YAC_1K (Compound 8) Glabranin.hsqc

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

Chemical Information

molecular Image
InChI InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
SMILES CC(C)=CCC1=C2O[C@H](C3=CC=CC=C3)CC(=O)C2=C(O)C=C1O
InChI Key DAWSYIQAGQMLFS-SFHVURJKSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s441.d2289
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2289
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
  • (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique heteronuclear single quantum 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 : 297.9986 K

    irradiation frequency : 800.066 MHz , 201.176755713 MHz

    magnetic field strength : 18.790826226708365 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.4

    Spectral Width : 16.0242437015751 , 180.085349883098

    number of data points : 3 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    MTBLC5368 Metabolights
    MCULE-1693566586 Mcule
    SCHEMBL320136 SureChEMBL
    124049 PubChem
    41983-91-9 ACToR
    60059141 NMRShiftDB
    1936797 eMolecules
    CHEMBL253998 ChEMBL
    C09752 KEGG Ligand
    HY-N3942 MedChemExpress
    5368 ChEBI
    DTXSID00194796 EPA CompTox Dashboard
    26663 BindingDB
    ZINC000000113294 ZINC
    J742.819G Nikkaji
    LMPK12140164 LipidMaps
    CB32496839 ChemicalBook
    The data in this table is sourced from UniChem at EBI.