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

Nor Syaidatul Akmal Mohd Yousof; Norazlan Mohmad Misnan; Akmal Hayat Abdul Karim; Murizal Zainol; Mohd Ridzuan Mohd Abd Razak; Nur Hana Md Jelas; Nor Hadiani Ismail; Adlin Afzan

doi:10.1016/j.dib.2023.109895

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

Data Brief. 2023 Dec 1:52:109895. doi: 10.1016/j.dib.2023.109895. eCollection 2024 Feb.

Authors

Nor Syaidatul Akmal Mohd Yousof^{1

2}, Norazlan Mohmad Misnan¹, Akmal Hayat Abdul Karim¹, Murizal Zainol¹, Mohd Ridzuan Mohd Abd Razak¹, Nur Hana Md Jelas¹, Nor Hadiani Ismail², Adlin Afzan¹

Affiliations

¹ Herbal Medicine Research Centre, Institute for Medical Research, National Institutes of Health, No. 1 Jalan Setia Murni U13/52, Seksyen U13, Setia Alam, 40170 Shah Alam, Selangor Darul Ehsan, Malaysia.
² Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia; Faculty of Applied Science UiTM, 40450 Shah Alam, Selangor Darul Ehsan, Malaysia.

Abstract

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 (¹H, ¹³C, 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.

Keywords: Brucea javanica; Centrifugal partition chromatography (CPC); Chemical profiling; Dereplication; Medicinal plant; Structural elucidation.