诱导效应指数用于吲哚类生物碱质谱特征预测  

Prediction of Mass Spectral Characteristic of Indole Alkaloids Utilizing Inductive Effect Index

作　　者：张良晓[1] 梁逸曾[1] 欧阳永中[1] 

机构地区：[1]中南大学化学化工学院中药现代化研究中心,长沙410083

出　　处：《高等学校化学学报》2008年第9期1740-1743,共4页Chemical Journal of Chinese Universities

基　　金：科技部国际科技合作项目基金(批准号:2007DFA40680;2006DFA41090)资助

摘　　要：在原有质谱裂解理论的基础上,结合诱导效应指数,通过比较吲哚生物碱中两类不同化学环境中的氮原子(吲哚环上的氮原子Na和侧链上的氮原子Nb)周围取代基诱导效应指数,对质谱碰撞过程中电荷定域及吲哚生物碱的质谱特征进行了预测,结果与标准物质质谱数据完全相同.建立了利用比较杂原子诱导指数从化合物结构直接预测吲哚生物碱质谱特征的新方法.该方法可用于吲哚生物碱和其它含氮化合物及其代谢产物的质谱特征的预测.In this article, based on the traditional theory of mass spectra, the inductive effect index of substitutes of both styles nitrogen atoms （Na and Nb ） in indole alkaloids are calculated, respectively, utilizing the formula proposed by Jiang Ming-qian. And then, the charge sites in ionization source and mass spectral cha- racteristic are predicted by comparing the inductive effect index of Na with that of Nb in same molecule. The results show that all predictive mass spectral characteristic （base peak ） are correct. So the conclusion is gained that the charges localize on the nitrogen atom with lower inductive effect index. In addition, a facile approach to predict the mass spectral characteristic of the corresponding compounds is proposed based on the above conclusion.

关 键 词：诱导效应指数 质谱 吲哚类生物碱 质谱特征预测 

分 类 号：O657.63[理学—分析化学]