天然产物的绝对构型研究(Ⅱ)——通过比较旋光和碳氢谱的实验值与计算值确定生物碱类化合物的绝对构型  

Absolute Configuration Determination for Natural Products( Ⅱ)——Absolute Configuration Determination for Alkaloids by Comparing Computed Optical Rotations,^(13)C NMR and ~1H NMR with the Experimental Results

作　　者：胡栋宝[1] 周北斗[2] HU Dongbao ZHOU Beidou(School of Resource and Environment, Yuxi Normal University, Yuxi 653100, China School of Pha~ and Medical Technology, Putian University, Putian 351100, China)

机构地区：[1]玉溪师范学院资源环境学院,玉溪653100 [2]莆田学院药学与医学技术学院,莆田351100

出　　处：《高等学校化学学报》2016年第11期1993-1998,2143-2151,共6页Chemical Journal of Chinese Universities

基　　金：福建省中青年教师教育科研项目(批准号:JA15453);云南省教育厅项目(批准号:2016ZZX200);莆田市科技计划项目[批准号:2014S02(3)];莆田学院科研项目(批准号:2014053;2015076)资助~~

摘　　要：在研究天然产物绝对构型的过程中,筛选了一些绝对构型未确定的生物碱类化合物,利用密度泛函理论(DFT)在不同的计算水平下得出其旋光和碳氢谱数据.理论值与实测值对比分析结果表明,二者基本符合,从而鉴定出这些化合物的绝对构型.In order to study the absolute configuration of natural product,some compounds of undetermined absolute configuration were screened,the optical rotation（ OR）,13 C NMR and1 H NMR data were gotten by density functional theory（ DFT） at different computational levels. The computational results matched the experimental results well. The results show that the PCM solvent model could improve the accuracy of computed optical rotation for the rigid alkaloid molecules but not be applicable to flexible ones. Therefore,the chirality centers of these alkaloids were determined.

关 键 词：天然产物 生物碱 密度泛函理论(DFT) 旋光 绝对构型 

分 类 号：O629.9[理学—有机化学]