Data on LC-MS profile of Brucea javanica (L.) Merr. and the NMR data of its major indole alkaloids

• Published in: DATA IN BRIEF
• Main Authors: Yousof, Nor Syaidatul Akmal Mohd; Misnan, Norazlan Mohmad; Karim, Akmal Hayat Abdul; Zainol, Murizal; Razak, Mohd Ridzuan Mohd Abd; Jelas, Nur Hana Md; Ismail, Nor Hadiani; Afzan, Adlin
• Format: Article; Data Paper
• Language: English
• Published: ELSEVIER 2024
• Subjects: Science & Technology - Other Topics
• Online Access: https://www-webofscience-com.uitm.idm.oclc.org/wos/woscc/full-record/WOS:001139135700001

This article presents two types of phytochemical data obtained from Brucea javanica (L.) Merr. roots, a medicinal plant belonging to the Simaroubaceae family. The high-resolution LC-MS dataset comprised the chemical profile of dichloromethane extract, which was utilised to annotate 35 chemical constituents. For annotations, the measured spectral data were compared with the in-silico spectral data generated from 920 molecular structures previously reported in Simaroubaceae. Indole alkaloids, quassinoids, aliphatics and lignan were the chemical groups identified in the root extract. The second dataset provides NMR spectra (H-1, C-13, COSY, HMQC and HMBC) for the six indole alkaloids previously detected in LC-MS analysis and isolated through centrifugal partition chromatography. The chemical structures of all compounds were confirmed based on NMR data as bruceolline J (compound 7), canthin-6-one-N-oxide (compound 10), bruceolline E (compound 15), 5-methoxycanthin-6-one (compound 16), canthin-6-one (compound 20), and 1-hydroxy-11-methoxycanthin-6-one (compound 22). This phytochemical data was generated to support an ongoing anti-cancer and anti-dengue study.(c) 2023 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY license ( http://creativecommons.org/licenses/by/4.0/ )