Computer-Aided (13)C NMR Chemical Profiling of Crude Natural Extracts without Fractionation.
Fiche publication
Date publication
avril 2017
Journal
Journal of natural products
Auteurs
Membres identifiés du Cancéropôle Est :
Dr NUZILLARD Jean-Marc
Tous les auteurs :
Bakiri A, Hubert J, Reynaud R, Lanthony S, Harakat D, Renault JH, Nuzillard JM
Lien Pubmed
Résumé
A computer-aided, (13)C NMR-based dereplication method is presented for the chemical profiling of natural extracts without any fractionation. An algorithm was developed in order to compare the (13)C NMR chemical shifts obtained from a single routine spectrum with a set of predicted NMR data stored in a natural metabolite database. The algorithm evaluates the quality of the matching between experimental and predicted data by calculating a score function and returns the list of metabolites that are most likely to be present in the studied extract. The proof of principle of the method is demonstrated on a crude alkaloid extract obtained from the leaves of Peumus boldus, resulting in the identification of eight alkaloids, including isocorydine, rogersine, boldine, reticuline, coclaurine, laurotetanine, N-methylcoclaurine, and norisocorydine, as well as three monoterpenes, namely, p-cymene, eucalyptol, and α-terpinene. The results were compared to those obtained with other methods, either involving a fractionation step before the chemical profiling process or using mass spectrometry detection in the infusion mode or coupled to gas chromatography.
Mots clés
Alkaloids, analysis, Aporphines, chemistry, Carbon-13 Magnetic Resonance Spectroscopy, methods, Mass Spectrometry, Molecular Structure, Monoterpenes, analysis, Peumus, chemistry, Plant Extracts, analysis, Plant Leaves, chemistry
Référence
J. Nat. Prod.. 2017 Apr;: