Dataset

YAC_2M (Compound 20) D-Pinitol.tocsy

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

Chemical Info

molecular Image
InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
SMILES COC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
InChI Key DSCFFEYYQKSRSV-FEPQRWDDSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s431.d2195
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2195
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 2024-04-22T16:26:18.437154
MetadataModified 2024-09-23T09:33:47.688401
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique total 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 : 297.999 K

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
164619 PubChem
PD086868 ProbesDrugs
60025056 NMRShiftDB
ZINC000002561263 ZINC
CHEMBL4303180 ChEMBL
HMDB0304321 Human Metabolome Database
SCHEMBL15269258 SureChEMBL
The data in this table is sourced from UniChem at EBI.