二氢黄酮类化合物的核磁共振碳谱模拟研究

波谱学杂志 ›› 2005, Vol. 22 ›› Issue (4): 383-389.

二氢黄酮类化合物的核磁共振碳谱模拟研究

1.重庆大学化学化工学院药学系, 重庆 400044; 2.教育部与重庆市生物医学工程重点实验室, 重庆 400044

收稿日期:2005-05-08 修回日期:2005-07-25 出版日期:2005-12-05 发布日期:2005-12-05
基金资助:
重庆市应用基础项目(01-3-6)、国家春晖计划教育部启动基金(99-1-3/8)、霍英东基金(98-8-7)及重庆大学自主创新基金 (04-10-10)资助项目.

Calculation of ¹³C Chemical Shifts of Dihydroflavone Using a Model Based on Atomic Electronegativity Interaction Vector

1.College of Chemistry and Chemical Engineering, Department of Pharmacy, Chongqing 400044, China;
2.Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing Municipality, Division for Biomedical Engineering and Chemical Biology, Chongqing University, Chongqing 400044, China

Received:2005-05-08 Revised:2005-07-25 Online:2005-12-05 Published:2005-12-05
Supported by:
重庆市应用基础项目(01-3-6)、国家春晖计划教育部启动基金(99-1-3/8)、霍英东基金(98-8-7)及重庆大学自主创新基金 (04-10-10)资助项目.

摘要/Abstract

摘要：

采用表征分子内部化学微环境的结构描述子原子电负性作用矢量(Atomic Electronegativity Interaction Vector, AEIV)对255个共振碳原子进行了结构表征，应用多元线性回归技术建立了结构描述子AEIV与这些碳原子的¹³C NMR化学位移的定量相关模型. 该定量结构谱图关系(定量构谱关系/QSSR)模型的复相关系数达到R_MM=0.915，标准偏差为SD_MM=14.879. 采用留一法交互检验的结果为R_CV=0.909，SD_CV=15.324. 结果表明，模型具有良好的估计力和稳定性.

关键词: ¹³C NMR波谱模拟, 原子电负性作用矢量(AEIV), 二氢黄酮类化合物

Abstract:

In this study, atomic electro-negativity interaction vector (AEIV) and atomic state index (ASI) were formulated to describe the chemical environment and atomic state of 255 carbon atoms. Using the multiple linear regression (MLR) technique, a quantitative model was established to define the relationship between the ¹³C NMR chemical shifts and the AEIV/ASI of these atoms. The correlation coefficients (R) and standard deviation (SD) of molecular modeling (MM) were R_MM=0.915 and SD_MM=14.879 ppm, respectively. Leave-one-out (LOO) cross-validation (CV) technique was applied to validate the prediction capability of the model using an external test set, and the R_CV and SD_CV values were found to be 0.909 and 15.324 ppm, respectively. The results indicate that the model established has favorable predictive capability and satisfactory stability in estimation.

Key words: ¹³C NMR, atomic electro-negativity interaction vector, atomic state index, dihydroflavone, chemical shift

中图分类号:

O482.53

胡银玉, 肖燕, 赵娜, 邹竹惠, 韩丽, 李经纬, 李志良. 二氢黄酮类化合物的核磁共振碳谱模拟研究[J]. 波谱学杂志, 2005, 22(4): 383-389.

HU Yin-Yu, XIAO Yan, ZHAO Na, ZOU Zhu-Hui, HAN Li, LI Jing-Wei, LI Zhi-Liang. Calculation of ¹³C Chemical Shifts of Dihydroflavone Using a Model Based on Atomic Electronegativity Interaction Vector[J]. Chinese Journal of Magnetic Resonance, 2005, 22(4): 383-389.

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