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Computer-Aided 13 C NMR Chemical Profiling of Crude Natural Extracts without Fractionation

Abstract : A computer-aided, 13C 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 13C 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.
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https://hal.univ-reims.fr/hal-01904954
Contributor : Jean-Marc Nuzillard <>
Submitted on : Thursday, October 25, 2018 - 2:41:34 PM
Last modification on : Wednesday, October 14, 2020 - 3:47:28 AM

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Ali Bakiri, Jane Hubert, Romain Reynaud, Sylvie Lanthony, Dominique Harakat, et al.. Computer-Aided 13 C NMR Chemical Profiling of Crude Natural Extracts without Fractionation. Journal of Natural Products, American Chemical Society, 2017, 80 (5), pp.1387 - 1396. ⟨10.1021/acs.jnatprod.6b01063⟩. ⟨hal-01904954⟩

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