中药材化学成分的晶体结构数据集

A dataset of crystal structure of chemical constituents in traditional Chinese medicines

收集提取1945–2015年中外科技期刊内的中药材化学成分数据和化合物晶体结构数据,采用数据录入规范控制和数据加工系统软件检查等多种途径,对数据进行质量控制和规范化整理,录入了中药材化学成分数据和化合物晶体结构数据,并通过化学结构整合两类数据,最终建成了中药材化学成分的晶体结构数据集。本数据集共收录了527种常用中药材、270种中药化学成分和345个化合物的晶体CIF数据,并建立了三项数据间的对应关系,录入了对应关系的来源文献信息。中药材化学成分的晶体结构数据集的建成,可以为药物化学家和药学家等科研人员进行中药现代化研究、新药研发等工作提供科研基础数据服务。

Based on the collection of the chemical composition data and compound crystalline structure data in traditional Chinese medicines from the Chinese and foreign journals of 1945–2015,I adopted a variety of approaches,such as the data entry regulation and real-time data processing system software inspection,for data quality control and standardized sorting of the chemical composition data and compound crystal structure data of traditional Chinese medicine.These two kinds of data were integrated in accordance with different chemical structures.This dataset collects the crystal CIF data of 527 common traditional Chinese materials,270 Chinese medicinal chemical compounds,and 345 compounds,and presents the corresponding relation and source information among these three kinds of data.This dataset can serve as basic scientific research data for medical chemists,pharmacists and other scientific research personnel in pharmaceutical research,such as the modernization research on traditional Chinese medicine and the research and development of new drugs.