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

This article presents two types of phytochemical data obtained from (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 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, C, 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 ), canthin-6-one--oxide (compound ), bruceolline E (compound ), 5-methoxycanthin-6-one (compound ), canthin-6-one (compound ), and 1‑hydroxy-11-methoxycanthin-6-one (compound ). This phytochemical data was generated to support an ongoing anti-cancer and anti-dengue study.