吴茱萸碱结构和振动光谱的理论研究  

Theoretical Investigation on the Structure and Vibrational Spectra of Evodiamine

作　　者：刘靖丽[1] 郭惠[1] 张拴[1] LIU Jingli;GUO Hui;ZHANG Shuan(College of Pharmacy,Shaanxi University of Chinese Medicine,Xianyang 712046,Shaanxi)

机构地区：[1]陕西中医药大学药学院,陕西咸阳712046

出　　处：《四川师范大学学报（自然科学版）》2018年第5期668-671,共4页Journal of Sichuan Normal University（Natural Science）

基　　金：国家自然科学基金青年基金(81001669);陕西省教育厅项目(17JK0199);陕西省中药基础与新药研究重点实验室项目(16JS024);陕西省中医药管理局项目(ZYMS005)

摘　　要：采用密度泛函理论B3LYP和B3PW91方法对吴茱萸碱的几何构型进行了全优化,得到吴茱萸碱的几何平衡结构参数.结果表明,吴茱萸碱是一个非平面结构的分子,与晶体结构吻合.在相同水平上计算了吴茱萸碱的红外和拉曼振动光谱,依据计算结果,对吴茱萸碱分子的振动基频进行了合理的指认和归属.在红外光谱中,所有振动模式均具有红外活性,最强的振动频率为1 720cm-1,摩尔吸光系数为631L/(mol·cm),归属于C21O22的伸缩振动.在拉曼光谱中,吴茱萸碱的所有振动模式也表现出了拉曼活性,最强的吸收峰频率为3 200cm-1,吸收强度为19.6kM/mol,由N—H键的伸缩振动吸收所贡献.结果可为进一步研究吴茱萸碱的结构和生物活性关系奠定理论基础.In the present study,the geometry of evodiamine was fully optimized by the density functional theory at the B3LYP/6-311++G**and B3PW91/6-311++G**level.The calculated results showed that evodiamine was a non planar structure of molecule,in accordance with the crystal structure.The infrared and raman spectra of evodiamine were calculated at the same level.The assignment of fundamental vibrations for evodiamine molecule was obtained according to the calculated results.In the infrared spectrum,the vibration frequency of the strongest absorption peak was 1 720 cm-1,and the molar absorption coefficient was 631 L/(mol·cm),which was mainly contributed by the strecthing vibration mode of the C21 O22 double bond.In the Raman specra,all vibration modes presented raman activity,the frequency of the strongest absorption peak was 3 200 cm-1,and the absorption intensity was 19.6 kM/mol,which was mainly contributed by the strecthing vibration mode of the N-H bond.The results can provide basis for the study of the relationship between the structure and bioactivity for evodiamine.

关 键 词：吴茱萸碱 红外光谱 拉曼光谱 DFT 

分 类 号：O461[理学—电子物理学]