Computer-aided Dereplication and Structure Elucidation of Natural Products at the University of Reims

作者：Bakiri Ali; Plainchont Bertrand; Emerenciano Vicente de Paulo; Reynaud Romain; Hubert Jane; Renault Jean Hugues; Nuzillard Jean Marc^*

来源：Molecular Informatics, 2017, 36(10): UNSP 1700027.

DOI：10.1002/minf.201700027

• Artificial Intelligence
• Computer-Assisted Structure Elucidation
• Dereplication
• Liquid Chromatography
• NMR Spectroscopy

Natural product chemistry began in Reims, France, in a pharmacognosy research laboratory whose main emphasis was the isolation and identification of bioactive molecules, following the guidelines of chemotaxonomy. The structure elucidation of new compounds of steadily increasing complexity favored the emergence of methodological work in nuclear magnetic resonance. As a result, our group was the first to report the use of proton-detected heteronuclear chemical shift correlation spectra for the computer-assisted structure elucidation of small organic molecules driven by atom proximity relationships and without relying on databases. The early detection of known compounds appeared as a necessity in order to deal more efficiently with complex plant extracts. This goal was reached by an original combination of mixture fractionation by centrifugal partition chromatography, analysis by C-13 NMR, digital data reduction and alignment, hierarchical data clustering, and computer database search.

• 出版日期2017-10