云南松松塔中planchol E的手性结构与光谱的密度泛函研究

J4 ›› 2013, Vol. 12 ›› Issue (4): 40-43.

云南松松塔中planchol E的手性结构与光谱的密度泛函研究

1.大理学院药学与化学学院，云南大理 671000；2.大理学院药物研究所，云南大理 671000

收稿日期:2013-01-01 修回日期:2013-02-20 出版日期:2013-04-15 发布日期:2013-04-15
作者简介:杨颖，硕士研究生，主要从事药物化学和物理化学研究.
基金资助:
国家自然科学基金资助项目（81260632）

Density Functional Study of Chiral Structures and Spectral Properties of the Phenolic Compound Planchol E from
Pinecones of Pinus yunnanensis

1.College of Pharmacy and Chemistry, Dali University, Dali，Yunnan 671000, China；
2. Institute of Pharmaceutical Science, Dali University, Dali, Yunnan 671000, China

Received:2013-01-01 Revised:2013-02-20 Online:2013-04-15 Published:2013-04-15

摘要/Abstract

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。

关键词: planchol E, 密度泛函方法, 电子圆二色谱, 振动圆二色谱, 氢键

Abstract:

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 chiral drugs. The DFT computations of a chiral phenolic compound called as planchol E show that the experimental H1 NRMspectra 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 spectra as ECD and VCD and the achiral spectra as NRMand IR.

Key words: plancholE, densityfunctional theoreticalmethod, electroniccircular dichroism, vibrational circular dichroism, hydrogen bond

中图分类号:

杨颖, 刘光明, 雷婷, 莽朝永. 云南松松塔中planchol E的手性结构与光谱的密度泛函研究[J]. J4, 2013, 12(4): 40-43.

YANG Ying, LIU Guang-Ming, LEI Ting, MANG Chao-Yong. Density Functional Study of Chiral Structures and Spectral Properties of the Phenolic Compound Planchol E from
Pinecones of Pinus yunnanensis[J]. J4, 2013, 12(4): 40-43.