Volume 90 Issue 47 | p. 39 | Concentrates
Issue Date: November 19, 2012

Predicted Structure Rewrites History

Computational NMR study of natural product finds discrepancies in originally reported experimental data, sparking a revision
Department: Science & Technology
News Channels: JACS In C&EN
Keywords: chemical structure, computational NMR

Researchers have successfully predicted that the structure of a natural product reported two dozen years ago was assigned incorrectly and have used both theoretical and experimental means to prove that it is so (J. Am. Chem. Soc., DOI: 10.1021/ja3089394). Structural reassignments with theoretical origins are not commonplace. In most cases, reassignments instead originate with unsuccessful efforts to synthesize a compound with a misassigned . . .

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