title: Application of a computer-assisted structure elucidation program for the structural determination of a new terpenoid aldehyde with an unusual skeleton.
abstract: The structure of a novel compound from Adansonia digitata has been elucidated, and its1H and13C 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.
authors.affiliation: College of Pharmaceutical Science, Zhejiang University of Technology, Hangzhou, 310014, China.|Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, US Department of Agriculture, Beltsville, MD 20705, USA.
authors.forename: Xing-Nuo
authors.initials: XN
authors.lastname: Li
authors.affiliation: Office of Regulatory Science, Center for Food Safety and Applied Nutrition, US Food and Drug Administration, College Park, MD 20740, USA.
authors.forename: Clark D
authors.initials: CD
authors.lastname: Ridge
authors.affiliation: Department of Chemistry and Biochemistry, University of Maryland, College Park, MD 20742, USA.
authors.forename: Eugene P
authors.initials: EP
authors.lastname: Mazzola
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, US Department of Agriculture, Beltsville, MD 20705, USA.
authors.forename: Jianghao
authors.initials: J
authors.lastname: Sun
authors.affiliation: Department of Chemistry and Biochemistry, University of Maryland, College Park, MD 20742, USA.
authors.forename: Osvaldo
authors.initials: O
authors.lastname: Gutierrez
authors.affiliation: Toronto Department, Advanced Chemistry Development Inc. (ACD/Labs), Toronto, Ontario M5C 1B5, Canada.
authors.forename: Arvin
authors.initials: A
authors.lastname: Moser
authors.affiliation: Toronto Department, Advanced Chemistry Development Inc. (ACD/Labs), Toronto, Ontario M5C 1B5, Canada.
authors.forename: Joseph C
authors.initials: JC
authors.lastname: DiMartino
authors.affiliation: Toronto Department, Advanced Chemistry Development Inc. (ACD/Labs), Toronto, Ontario M5C 1B5, Canada.
authors.forename: Scott A
authors.initials: SA
authors.lastname: MacDonald
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, US Department of Agriculture, Beltsville, MD 20705, USA.
authors.forename: Pei
authors.initials: P
authors.lastname: Chen
keywords: 13C NMR; 1D NMR; 1H NMR; 2D NMR; Adansonia digitata; NMR; baobab; chemical shift assignments; computer-assisted structure elucidation (CASE); natural products