Dataset

YAC_1K (Compound 8) Glabranin.cosy

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

Chemical Info

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.d2286
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2286
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
MetadataCreated 2024-04-22T16:06:23.115965
MetadataModified 2024-09-23T09:31:42.919370
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique 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 : 298.0012 K

magnetic field strength : 18.790826226708365 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : cosygpqf

Spectral Width : [20.0303046547585, 20.0303046547585]

number of data points : 3 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
HY-N3942 MedChemExpress
5368 ChEBI
ZINC000000113294 ZINC
LMPK12140164 LipidMaps
DTXSID00194796 EPA CompTox Dashboard
MCULE-1693566586 Mcule
26663 BindingDB
SCHEMBL320136 SureChEMBL
J742.819G Nikkaji
MolPort-002-510-365 MolPort
124049 PubChem
41983-91-9 ACToR
60059141 NMRShiftDB
MTBLC5368 Metabolights
CB32496839 ChemicalBook
CHEMBL253998 ChEMBL
C09752 KEGG Ligand
1936797 eMolecules
The data in this table is sourced from UniChem at EBI.