Dataset

YAC_4Y (Compound 10) Maackiain.tocsy

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

Chemical Information

molecular Image
InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1
SMILES OC1=CC2=C(C=C1)[C@H]1OC3=CC4=C(C=C3[C@H]1CO2)OCO4
InChI Key HUKSJTUUSUGIDC-BDJLRTHQSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s444.d2317
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2317
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
  • (1S,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
    • 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 : 298 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
    CHEMBL445279 ChEMBL
    C16229 KEGG Ligand
    MCULE-8938875451 Mcule
    J330.617H Nikkaji
    ZINC000001620281 ZINC
    161298 PubChem
    70128857 NMRShiftDB
    73030 ChEBI
    19908-48-6 ACToR
    PD088053 ProbesDrugs
    38688 Brenda
    157333 Brenda
    The data in this table is sourced from UniChem at EBI.