Dataset

YAC_3N (Compound 17) Hildecarpin.cosy

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

Chemical Info

molecular Image
InChI InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1
SMILES COC1=C(O)C=C2OC[C@@]3(O)C4=CC5=C(C=C4O[C@H]3C2=C1)OCO5
InChI Key DQXBSJMCLQLJKV-DLBZAZTESA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s426.d2153
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2153
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 2024-04-22T16:20:16.742225
MetadataModified 2024-09-23T09:33:12.983673
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : CD3CN

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001

Temperature : 297.9997 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
5718 ChEBI
ZINC000001531824 ZINC
LMPK12070129 LipidMaps
DTXSID00331947 EPA CompTox Dashboard
442773 PubChem
99624-64-3 ACToR
70028726 NMRShiftDB
C10424 KEGG Ligand
The data in this table is sourced from UniChem at EBI.