NMR-based structural analysis dataset for AI-guided discovery and expansion of the human bile acid landscape

Description

This dataset contains the raw and processed NMR data supporting the structural characterization of two bile acid-related compounds, MS2141 and MS1281. The dataset includes the original instrument data, processed 1H and 13C NMR spectra, selected two-dimensional NMR spectra, including HSQC, HMBC, COSY, and ROESY data, as well as the corresponding chemical shift assignments and peak annotation information. These data were used to support the structural elucidation of MS2141 and MS1281 in the associated manuscript.

Steps to reproduce

The raw NMR data for MS2141 and MS1281 were acquired on a Bruker NMR spectrometer operating at a 1H resonance frequency of 500 MHz and a 13C resonance frequency of 125 MHz. The samples were dissolved in DMSO-d6. One-dimensional and two-dimensional NMR experiments were performed using standard pulse sequences available on the instrument. The raw data were processed using MestReNova. Processing included Fourier transformation, phase correction, baseline correction, chemical-shift referencing, and peak picking. The processed spectra and corresponding chemical-shift assignment information are provided in the accompanying files.

Institutions

• Shanghai Jiao Tong University

  Shanghai, Shanghai

Categories

Licence