NMR dataset for indole alkaloids isolated from Brucea javanica extract

Published: 17 January 2023| Version 1 | DOI: 10.17632/pfgpvykyym.1
Nor Syaidatul Akmal Mohd Yousof


This dataset describes the characterization of six indole alkaloids isolated from Brucea javanica extract. For each compound, one-dimensional (1H and 13C) and two-dimensional NMR (COSY, HMBC, HMQC) are provided.


Steps to reproduce

One-dimensional NMR (1H, 13C) and two-dimensional NMR (COSY, HMBC, HMQC) analyses were performed using a JNM-ECZ 600 MHz NMR spectrometer (JEOL Ltd., Tokyo, Japan) system equipped with a 5-mm digital auto-tune Royal probe in a variable temperature (VT) at 298 K and operated with JEOL Delta NMR Software. Samples were dissolved in methanol-d4 (canthin-6-one), chloroform-d3 (canthin-6-one-3-N-oxide, 1-hydroxy-11-methoxycanthin-6-one, 5-methoxycanthin-6-one) and dimethylsulfoxide-d6 (bruceolline E and bruceolline J). Analysis of 1H NMR was carried out with 16 scans, 5 s delay, spectral width −2.0 to 15 ppm, spectral resolution 0.5496 Hz, data point 16,384, and receiver gains at 50. The 13C-NMR analysis was carried out with more than 100,00 scans (depending on samples), 2 s delay, spectral resolution of 1.1514 Hz, and data point 32,768. The receiver gain was adjusted automatically for each sample prior to acquisition to avoid receiver overload. Default JEOL pulse sequence method of 2048 (proton) × 256 (Carbon-13) data points was set for Heteronuclear Multiple Bond Correlation (HMBC) experiments. The Heteronuclear Multiple Quantum Coherence (HMQC) spectra were set at 1024 (proton) × 256 (Carbon-13) data points. Data for 1H NMR are reported as follows: chemical shift (δ ppm), multiplicity (singlet (s), doublet (d), triplet (t), quartet (q), quintet (p), multiplet (m), doublet of doublets (dd), doublet of triplets (dt), broad (br), and coupling constant (in Hz). All 13C-NMR spectra are reported in ppm. The spectra were referenced using solvent peak. The NMR data were processed in MestReNova ver. 14 software (Mestrelab Research, SL, Spain).


Institute For Medical Research Herbal Medicine Research Centre


Nuclear Magnetic Resonance


Kementerian Kesihatan Malaysia