生物活性化合物液相直接化学发光特性的理论预测  

Theoretical Prediction of Direct Chemiluminescence Behavior of Biologically Active Compounds in Liquid Phase

作　　者：郭丽丽[1] 许春丽[1] 李保新[1] 吕家根[1] 

机构地区：[1]陕西师范大学化学与材料科学学院陕西省生命分析化学重点实验室,西安710062

出　　处：《高等学校化学学报》2007年第6期1043-1048,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20405009);教育部新世纪优秀人才计划项目资助

摘　　要：基于分子结构与性质的相关性,对已知能在液相产生直接化学发光的典型化合物进行了结构分析,提取出与液相直接化学发光特性相关的分子拓扑指数,以向量夹角余弦系数为判别指标构建了判别方程.并用所建立的化学发光判别函数对101种生物活性化合物的化学发光特性进行了理论预测,正确率为95·05%.Based on the quantitative structure-property relationship studies, molecular topology indices were used to describe the structure of some classical active compounds, which could react with common oxidants in a liquid phase to produce chemiluminescence emission, and some inactive compounds. The discriminant func-tion was suggested with cosine coefficient as a descriptor. Finally, the discriminant function was applied to predicting the direct chemiluminescence behavior of 101 compounds with a success of 95.05%. The present work would give new idea to quickly develop suitable direct chemiluminescent analytical method in rather simple way.

关 键 词：液相直接化学发光 分子拓扑指数 夹角余弦系数 分子结构与性质相关性 

分 类 号：O657[理学—分析化学]