中文摘要：

立体化学结构与手性光谱关系研究,对手性化合物在手性材料和手性药物等方面的应用,是前期性的基础工作。对一种分离自云南松松塔的手性苯酚类化合物（planchol E）,进行了密度泛函理论计算研究。计算结果表明：测定的NRM谱主要体现了异构体1的特征,而测定IR谱主要是异构体2的。由于异构体2有分子内氢键,导致两种异构体的光谱差异很大。

英文摘要：

The research on the relationship between stereo-chemical structures and chiral spectra is a fundamental job for the applications of chiral compounds in chiral materials and ehiral drugs. The DFT computations of a chiral phenolic compound called as planchol E show that the experimental H1 NRM spectra display the feature of isomer 1 without intramolecular H-bond while the measured IR spectra originate from isomer 2 with intramolecular H-bond. Due to the intramolecular H-bond in isomer 2, there are many differences in both the chiral soectra as ECD and VCD and the achiral soectra as NRM and IR.