| 云南松松塔中planchol E的手性结构与光谱的密度泛函研究 |
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| 引用本文： | 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].大理师专学报,2013(4):40-43,73. |
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| 作者姓名： | 杨颖 刘光明 雷婷 莽朝永 |
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| 作者单位： | [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 |
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| 基金项目： | 国家自然科学基金资助项目（81260632） |
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| 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。
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| 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 |
Density Functional Study of Chiral Structures and Spectral Properties of the Phenolic Compound Planchol E from Pinecones of Pinus yunnanensis |
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| YANG Ying,LIU Guangming,LEI Ting,MANG Chaoyong.Density Functional Study of Chiral Structures and Spectral Properties of the Phenolic Compound Planchol E from Pinecones of Pinus yunnanensis[J].Journal of Dali Teachers College,2013(4):40-43,73. |
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| Authors: | YANG Ying LIU Guangming LEI Ting MANG Chaoyong |
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| Institution: | 1.College of Pharmacy and Chemistry, Dali University, Dali ,Yunnan 671000, China; 2. Institute of Pharmaceutical Science, Dali University, Dali, Yunnan 671000, China) |
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| 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 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. |
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| Keywords: | planchol E density functional theoretical method electronic circular dichroism vibrational circular dichroism hydrogen bond |
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