论文部分内容阅读
从薏苡仁中提取和分离出薏苡仁酯,用IR、~1H-NMR、~(13)C-NMR和MS谱进行了结构表征,采用量子化学从头算和密度泛函方法,对分子的结构进行了探讨,对分子中可能存在的活性部位进行了电性效应的计算,为研究薏苡仁酯的药物活性提供了有用的信息。
The Coixenolide was extracted and separated from Coixenolide and its structure was characterized by IR, ~ 1H-NMR, ~ (13) C-NMR and MS spectra. The structure of the molecule was characterized by ab initio and density functional theory The calculation of the electrical effect on the possible active sites in the molecule provides useful information for studying the drug activity of Coixenolide.