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新型原子电距矢量用于黄酮类化合物核磁共振碳谱的QSPR研究
引用本文:吴世容,覃仁辉,周鹏,曾晖,李志良.新型原子电距矢量用于黄酮类化合物核磁共振碳谱的QSPR研究[J].原子与分子物理学报,2006,23(3):453-457.
作者姓名:吴世容  覃仁辉  周鹏  曾晖  李志良
作者单位:重庆大学化学化工学院生物医药工程重庆市重点实验室,重庆,400030
基金项目:霍英东基金[1998],国家春晖计划教育部启动基金[1999-1-4/38],重庆大学自主创新基金[2003-5-6]
摘    要:改进原来的原子电性距离矢量,提出以6元素构建新的原子电性距离矢量,描述黄酮类化合物中不同等价碳原子的化学环境.对20个黄酮类化合物分子292个等价碳原子的13C-NMR化学位移建立了多元线性回归模型.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=0.9397,标准偏差为SDMM=7.6024 ppm.采用留一法交互检验的结果为RCV=0.9239,SDCV=8.5096 ppm.结果表明,模型具有良好的估计能力和稳定性.

关 键 词:原子电性距离矢量(VAED)  黄酮类化合物  13C-NMR波谱模拟
文章编号:1000-0364(2006)03-0453-05
收稿时间:2005-02-10
修稿时间:2005-02-10

Atomic Electronegative Distance Vector as Applied to Quantitative Structure-Spectrum Relationship(QSPR)Study for Estimation and Prediction of Chemical Shift of Flavones for 13Carbon Nuclear Magnetic Resonance (CNMR) Spectroscopy
WU Shi-rong,QIN Ren-hui,ZHOU Peng,ZENG Hui,LI Zhi-liang.Atomic Electronegative Distance Vector as Applied to Quantitative Structure-Spectrum Relationship(QSPR)Study for Estimation and Prediction of Chemical Shift of Flavones for 13Carbon Nuclear Magnetic Resonance (CNMR) Spectroscopy[J].Journal of Atomic and Molecular Physics,2006,23(3):453-457.
Authors:WU Shi-rong  QIN Ren-hui  ZHOU Peng  ZENG Hui  LI Zhi-liang
Institution:College of Chemistry and Chemical Engineering, Municipal Key Laboratory of Biomedical Engineering, Chongqing University, Chongqing 400044,P.R. China
Abstract:By amending former atomic electronegative distance vector(VAED),A novel VAED has been developed to express the chemical environment of various chemically equivalent carbon atoms in flavones.A six-parameter model with linear relationship of chemical shift for 292 equivalent carbon atoms of 20 flavones has been created by using multiple linear regression.The correlation coefficients(R) and standard deviation(SD) of molecular modeling are 0.9397 and 7.6024 ppm,respectively.To validate the prediction capabilities of these QSPR models for the external prediction set,the leave-one-out(LOO) cross-validation(CV) technique is applied,and the correlation coefficient R_(CV)=0.9239?and standard deviation SD_(CV)=8.5096?ppm,respectively.The results show that the novel VAED is an excellent topological index with satisfactory estimation stability and favorable predictive ability.
Keywords:Atomic electronegative distance vector(AEDV)  flavones  ()~(13)C NMR spectroscopy
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