| 二氢黄酮类化合物的核磁共振碳谱模拟研究 |
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| 引用本文： | 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. |
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| 作者姓名： | 胡银玉 肖燕 赵娜 邹竹惠 韩丽 李经纬 李志良 |
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| 作者单位： | 重庆大学,化学化工学院药学系,重庆,400044;教育部与重庆市生物医学工程重点实验室,重庆,400044;重庆大学,化学化工学院药学系,重庆,400044 |
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| 基金项目： | 重庆市应用基础研究基金，教育部春晖计划项目，教育部霍英东教育基金，重庆大学校科研和教改项目 |
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| 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RMM=0.915，标准偏差为SDMM=14.879. 采用留一法交互检验的结果为RCV=0.909，SDCV=15.324. 结果表明，模型具有良好的估计力和稳定性.
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| 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 |
| 文章编号： | 1000-4556（2005）04-0383-07 |
| 收稿时间： | 2005-05-08 |
| 修稿时间： | 2005-07-25 |
Calculation of 13C Chemical Shifts of Dihydroflavone Using a Model Based on Atomic Electronegativity Interaction Vector |
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| 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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| Authors: | HU Yin-yu XIAO Yan ZHAO Na ZOU Zhu-hui HAN Li LI Jing-wei LI Zhi-liang |
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| Institution: | 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 |
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| 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 the13C NMR chemical shifts and the AEIV/ASI of these atoms.The correlation coefficients(R)and standard deviation(SD)of molecular modeling(MM) wereRMM=0.915 andSDMM= 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 theRCVandSDCVvalues were found to be 0.909 and 15.324 ppm,respectively.The re-sults indicate that the model established has favorable predictive capability and satisfac-tory stability in estimation. |
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| Keywords: | ^13C NMR atomic electro-negativity interaction vector atomic state index dihydroflavone chemical shift |
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