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| 原子电性距离矢量用于萜类化合物核磁共振碳谱的QSSR研究 | |
| 引用本文： | 仝建波,曾晖,张生万,彭传友,乔华,张巧霞,李志良.原子电性距离矢量用于萜类化合物核磁共振碳谱的QSSR研究[J].原子与分子物理学报,2007,24(2):374-378. |
| 作者姓名： | 仝建波 曾晖 张生万 彭传友 乔华 张巧霞 李志良 |
| 作者单位： | 1. 山西大学化学化工学院,太原,030006 2. 重庆大学化学化工学院,重庆,400044;生物医学工程教育部与重庆市重点实验室,重庆,400044 3. 山西大学化学化工学院,太原,030006;山西大学生命科学与技术学院,太原,030006 |
| 基金项目： | 山西省研究生创新基金;山西省首届中青年拔尖创新人才专项基金;重庆市应用基础研究基金 |
| 摘 要： | 本文利用原子电性距离矢量(Atomic Electro Negativity Distance Vector,AEDV)和原子杂化状态指数(Atomic Hybridization State Index,AHSI),对萜类化合物中碳原子进行结构表征,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.采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验。其结果表明,AEDV,AHSI与13C NMR谱化学位移显著相关. |
| 关 键 词： | 定量构谱相关 萜类化合物 原子电性距离矢量 |
| 文章编号： | 1000-0364（2007）02-0374-05 |
| 收稿时间： | 2005/11/6 |
| 修稿时间： | 2005-11-06 |
Atomic electro negativity distance vector applied to quantitative structure-spectrum relationship study on 13C NMR chemical shift of terpenoid |
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| TONG Jian-bo,ZENG Hui,ZHANG Sheng-wan,PENG Chuan-you,QIAO Hua,ZHANG Qiao-xia,LI Zhi-liang.Atomic electro negativity distance vector applied to quantitative structure-spectrum relationship study on 13C NMR chemical shift of terpenoid[J].Journal of Atomic and Molecular Physics,2007,24(2):374-378. | |
| Authors: | TONG Jian-bo ZENG Hui ZHANG Sheng-wan PENG Chuan-you QIAO Hua ZHANG Qiao-xia LI Zhi-liang |
| Institution: | 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 Bicrnedical Engineering of Educational Ministry and Chongqing Municipality,Chongqing 400044,China; 4. School of Life Science and Technology, Shanxi University,Taiyuan 030006, China |
| Abstract: | Atomic electro negativity distance vector(AEDV) and atomic hybridization state index(AHSI) were employed here for QSSR model establishment of 13C NMR chemical shift of carbon atoms in terpenoid compounds.A satisfactory result was obtained that correlation coefficient of the built model is 0.9746.The estimation stability and generalization ability of these models were strictly analyzed by both internal and external validations.The results show that AEDV and AHSI are good linear relative to 13C NMR chemical shifts of terpenoid. |
| Keywords: | 13CNMR |
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