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萜类化合物¹³C NMR化学位移的定量构谱相关研究

QSSR study on ¹³C NMR chemical shift of terpenoid

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【Author】 TONG Jian-bo1,ZENG Hui2,3,ZHANG Sheng-wan*,1,ZHOU Peng2,3,KOU Jian-ren1,DENG Jie2,3,LI Zhi-liang*,2,3(1.College of Chemistry and Chemical Engineering,Shanxi University,Taiyuan 030006,China; 2.College of Chemistry and Chemical Engineering,Chongqing University,Chongqing 400044,China;3.Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing Municipality,Chongqing 400044,China)

【机构】山西大学化学化工学院；重庆大学化学化工学院；重庆大学化学化工学院山西太原030006；重庆400044；生物医学工程教育部与重庆市重点实验室；山西太原030006；

【摘要】利用原子电性作用矢量(Atomic electro-negativity interaction vector,AEIV)和原子杂化状态指数(Atomic hybridization state index,AHSI)对萜类化合物中的C原子进行结构表征并与其核磁共振碳谱(13C NMR)建立了优良的定量构谱相关(QSSR)模型.其中29个单萜类化合物中的290个C原子建模的计算值经留一法(Leave-one-out,LOO)交互校验(Cross-validation,CV)预测值的复相关系数(R)分别为0.9900和0.9867,进一步使用倍半萜、二萜、三萜化合物分子中65个C原子的13C NMR化学位移值来检测该模型的稳定性,模型预测值和观测值间复相关系数(R)为0.9777,取得了令人满意的结果.更多还原

【Abstract】 Atomic electro-negativity interaction vector(AEIV) and Atomic hybridization state index(AHSI) were employed here for QSSR model establishment of 13C NMR chemical shift of carbon atoms for terpenoid compounds.A satisfactory result was obtained,the correlation coefficient of the built model based on Leave-one-out(LOO) Cross-validation(CV) were 0.990 0 and 0.986 7,respectively.This model is tested by 13C NMR chemical shift of three terpenoid compounds and the excellent result with correlation coefficients R =0.977 7 was obtained.更多还原