Premium
Application of a computer‐assisted structure elucidation program for the structural determination of a new terpenoid aldehyde with an unusual skeleton
Author(s) -
Li XingNuo,
Ridge Clark D.,
Mazzola Eugene P.,
Sun Jianghao,
Gutierrez Osvaldo,
Moser Arvin,
DiMartino Joseph C.,
MacDonald Scott A.,
Chen Pei
Publication year - 2017
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4466
Subject(s) - chemistry , aldehyde , bicyclic molecule , terpenoid , stereochemistry , carbon skeleton , molecule , skeleton (computer programming) , carbon 13 nmr , organic chemistry , computer science , programming language , catalysis
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. Copyright © 2016 John Wiley & Sons, Ltd.