Planta Med 2019; 85(18): 1458-1459
DOI: 10.1055/s-0039-3399821
Main Congress Poster
Poster Session 1
© Georg Thieme Verlag KG Stuttgart · New York

13C-NMR dereplication of medicinal plant extracts using a home-made software

A Bruguière
1   EA921 SONAS/SFR4207 QUASAV, Université d’Angers,, Angers, France
,
S Derbré
1   EA921 SONAS/SFR4207 QUASAV, Université d’Angers,, Angers, France
,
J Dietsch
2   JEOL Europe SAS,, Croissy sur Seine, France
,
J Leguy
3   EA2645 LERIA, Université d’Angers,, Angers, France
,
V Rahier
3   EA2645 LERIA, Université d’Angers,, Angers, France
,
Q Pottier
1   EA921 SONAS/SFR4207 QUASAV, Université d’Angers,, Angers, France
,
F Saubion
3   EA2645 LERIA, Université d’Angers,, Angers, France
,
P Richomme
1   EA921 SONAS/SFR4207 QUASAV, Université d’Angers,, Angers, France
› Author Affiliations
Further Information

Publication History

Publication Date:
20 December 2019 (online)

 

In natural products research, modern dereplication techniques reduce the usually time-consuming process of known compound isolation. Most commonly reported analytical tools during dereplication analysis are mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectroscopy [1]–[2]. Though low sensitive,13C-NMR has the advantage of being appropriate to (complex) mixtures whereas diastereomers can easily be discriminated. Since NMR spectrometers nowadays provide useful dataset in a reasonable time frame, we have embarked on writing a software dedicated to 13C-NMR dereplication. This (soon) freely available software, based on Python 3.5, processes 13C as well as DEPT 135 and 90 data, optionally allowing a carbon-type (i.e. CH3, CH2, CH and C) as well as a MW filtering. It requires predicted or experimental carbon chemical shifts δ(C) databases (DB) [3] and displays interactive results that can be refined based on the user’s phytochemical knowledge [Fig. 1]

As a proof of concept, the present work presents the results obtained on two different medicinal plant extracts: Rosmarinus officinalis E392, used as an antioxidant food additive [4], and Mentha piperita essential oil, traditionally used in aromatherapy [5]. Here the predicted δC DB was built from 980 structures reported in Lamiaceae (SciFinder®) using ACD/Labs® software [6]. Interlocking 13C and DEPT information, our program managed to successfully identify all the major compounds in both extracts.

Zoom Image
Fig. 1 General process of the dereplication program.