A Critique of Formulaic Descriptions of Natural Product Structural Elucidations.

A commonly presented account of the structural elucidation of a natural product consists of an initial, highly detailed and fastidious NMR analysis together with HR-MS data, followed by an X-ray analysis, followed then by a postulated biosynthetic pathway with perhaps some bioassay results, which may be apt or appear gratuitous. But an X-ray crystallographic-determined structure renders any prior NMR-based structural elucidation redundant, and moreover, an exhaustive and detailed examination of NMR contacts seems tiresome in light of an X-ray analysis. Suggestions are therefore proffered on how the description of a structural elucidation of a natural product might alternatively be approached rather than seemingly blindly following a prescribed formula, particularly with respect to NMR and (HR-)MS data. Also considered is which information should be in the manuscript proper and which material is better placed in the Supporting Information.