Dataset

YAC_2M (Compound 20) D-Pinitol.

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

YAC_2M (Compound 20) D-Pinitol.HTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p62.s431.d2200
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D2200
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	2024-04-22T16:21:31.466229
MetadataModified	2024-05-15T08:38:35.197606
MetadataPublished	2024-03-05 20:39:34

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : CD3CN acquisition nucleus : 1H NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001 Temperature : 297.9993 K magnetic field strength : 18.790826226708365 Tesla number of scans : 1 scans nuclear magnetic resonance pulse sequence : pulsecal.2 Spectral Width : 6.24946352278549 number of data points : 18 points relaxation time measurement : 5 seconds