苯胺类化合物相对甜度的构效关系研究  

Quantitative Structure-Activity Relationship Studies on Relative Sweetness of Aniline Derivatives

作　　者：朱利兰[1] 

机构地区：[1]徐州工程学院体育学院,江苏徐州221008

出　　处：《食品科学》2011年第15期109-112,共4页Food Science

基　　金：江苏省高校自然科学基金项目(05KJD150221)

摘　　要：基于对Kier的分子连接性指数(mXtv)的修正,建立新型连接性指数(mLtv)。通过多元回归方法研究20种硝基苯胺、氰基苯胺衍生物的相对甜度(RS/B)与mLtv的定量构效关系(QSAR),经最佳变量子集回归建立最佳二元数学模型,其相关系数(R)为0.943,逐一剔除法(LOO)的交互验证系数(Q2)为0.844。结果证明,该模型具有良好的稳健性及预测能力,优于Kier的连接性指数。该模型符合Shallenberger和Kier的AH-B-W甜味理论。In this article,a novel connectivity index（mLtv） was established by extending Kier,s connectivity index（mXtv）.The quantitative structure-activity relationship（QSSR） between the relative sweetness（RS/B） of 20nitroaniline and cyanoaniline derivatives and mLtv was explored using multivariate statistical regression.Based on leaps-and-bounds regression analysis,an optimal binary QSAR model was set up.The traditional correlation coefficient（R） and cross-validation correlation coefficient（Q2） of leave-one-out（LOO） were 0.943 and 0.844,respectively.These results demonstrated that the model is highly reliable and has good prediction capability.Meanwhile,it was better than that of Kier,s connectivity index.Moreover,the model can be explained by the AH-B-W sweetness theory of Shallenberger and Kier.

关 键 词：硝基苯胺类 氰基苯胺类 相对甜度 分子连接性指数 物质构效关系 

分 类 号：R151.2[医药卫生—营养与食品卫生学]