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Magn Reson Chem 2017 Mar;55(3):210-3

Application of a computer-assisted structure elucidation program for the structural determination of a new terpenoid aldehyde with an unusual skeleton.

Li XN, Ridge CD, Mazzola EP, Sun J, Gutierrez O, Moser A, DiMartino JC, MacDonald SA, Chen P

Abstract

The structure of a novel compound from Adansonia digitata has been elucidated, and its 1 H and 13 C NMR spectra have been assigned employing a variety of one-dimensional and two-dimensional NMR techniques without degradative chemistry. The Advanced Chemistry Development ACD/Structure Elucidator software was important for determining part of this structure that contained a fused bicyclic system with very few hydrogen atoms, which in turn, exhibited essentially no discriminating HMBC connectivities throughout that portion of the molecule.

Category: Journal Article
PubMed ID: #27396835 DOI: 10.1002/mrc.4466
PubMed Central ID: #PMC5319920
Includes FDA Authors from Scientific Area(s): Food
Entry Created: 2016-07-12 Entry Last Modified: 2017-05-11
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