新型抑制剂小分子表征数据集

本数据集记录了30个抑制剂小分子的核磁共振氢谱、碳谱和高分辨质谱数据。核磁测试仪器为Bruker AMX-400，溶剂为氘代氯仿或氘代水，数据使用ppm记录；高分辨质谱测试仪器为water-Q-TOF Premiers (ESI)。数据量11.88MB。This dataset documents the ¹H nuclear magnetic resonance (NMR) spectra, ¹³C NMR spectra, and high-resolution mass spectrometry (HRMS) data of 30 small-molecule inhibitors. The NMR tests were conducted on a Bruker AMX-400 spectrometer, using deuterated chloroform (CDCl₃) or deuterated water (D₂O) as solvents, with all NMR data recorded in parts per million (ppm). High-resolution mass spectrometry analyses were performed on a Waters Q-TOF Premier mass spectrometer equipped with electrospray ionization (ESI). The total size of this dataset is 11.88 MB.

搜集汇总

背景与挑战

背景概述

该数据集提供了30个新型抑制剂小分子的表征数据，包含核磁共振氢谱、碳谱以及高分辨质谱。数据由Bruker AMX-400和water-Q-TOF Premiers仪器测试，以ppm记录，总数据量为11.88MB。