薏苡仁酯的波谱表征及量子化学研究

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。

Spectroscopic characterization and quantum chemistry study of coixenolide

The coixenolide was isolated from coixlachryma-jobi. The molecular structure of coixenolide have been characterized by the FT-IR, H-NMR,13C-NMR and MS spectroscopic techniques. Using ab initio Hartree-Fock method of quantum chemistry to optimize the geometrical conformation of coixenolide and analyse the vibrational frequencies. The single point energy of molecule and the atoms net charges of active site were calculated by B3LYP/6-31G* method. Also, the picture of electrostatic potential was obtained. The relationship between electronic property and biological activities has been discussed. The results can provide useful information for the further studying the antitumor activities of coixenolide.