目的 确定从丹参多酚酸提取物中分离得到的1个紫草酸同分异构体(异紫草酸)的结构。方法 利用质谱、核磁共振、化学转化以及ECD等方法确定其化学结构。结果 该化合物鉴定为[(2S,3S)-4-(2-羧基乙烯基)-2-(3,4-二羟基苯基)-2,3-2H-7-羟基-3-苯骈呋喃羧酸-3-[(1R)-1-羧基-2-(3,4-二羟基)乙基]酯](异紫草酸)。结论 总结了紫草酸同分异构体核磁数据的规律,进一步明确了异紫草酸的平面结构并首次确定了异紫草酸的立体结构。

Objective To determine the chemical structure of an isomer of lithospermic acid isolated from extract of salvia polyphenolic acids. Methods MS, NMR, Chemical conversion, and ECD were used to determine the chemical structure of the isolated lithospermic acid isomer. ResultsThe isomer of lithospermic acid was elucidated to be (2S,3S)-4-[(1E)-2-carboxyethenyl)]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]ester (isolithospermic acid). Conclusion The planer structure of isolithospermic acid is confirmed by the empirical rule summarized through the analysis of the lithospermic acid isomers' NMR data, and its stereochemical structure is determined for the first time.

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国家科技重大专项重大新药创制项目“中医药优势领域的创新中药关键技术开发研究”（2017ZX09301005）