| QSRR Study on the Components of Styrax Japonicus Sieb Flowers Using Improved Molecular Electronegativity-distance Vector （I-MEDV） |
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| 引用本文： | 廖立敏,朱俊,李建凤,雷光东.QSRR Study on the Components of Styrax Japonicus Sieb Flowers Using Improved Molecular Electronegativity-distance Vector （I-MEDV）[J].结构化学,2011,30(1):105-110. |
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| 作者姓名： | 廖立敏 朱俊 李建凤 雷光东 |
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| 作者单位： | College of Resource and Environment Science;Neijiang Normal University;College of Chemistry and Life Science; |
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| 基金项目： | supported by the Youth Foundation of Education Bureau,Sichuan Province (09ZB036); Technology Bureau,Sichuan Province (2006j13-141) |
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| 摘 要： | Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc. Based on the three-dimensional structure of a molecule,a molecular structural characterization(MSC) method called improved molecular electronegativity-distance vector(I-MEDV) was developed. It was used to describe the structures of 37 compounds of styrax japonicus sieb flowers. Through multiple linear regression(MLR),a QSRR model was built up. The correlation coefficient(R1) of the model was 0.980. Then,4 vectors were selected to build another model through the method of stepwise multiple regression(SMR) ,and the correlation coefficient(R2) of the model was 0.975. Moreover,all the two models were evaluated by performing the crossvalidation with the leave-one-out(LOO) procedure and the correlation coefficients(Rcv) were 0.948 and 0.968,respectively. The results show that the I-MEDV could successfully describe the structures of organic compounds. The stability and predictability of the models were good.
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| 关 键 词： | 分子电性距离矢量 MEDV QSRR 茉莉 刺参 分子三维结构 有机化合物 组件 |
QSRR Study on the Components of Styrax Japonicus Sieb Flowers Using Improved Molecular Electronegativity-distance Vector(I-MEDV) |
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| LIAO Li-Min,ZHU Jun,LI Jian-Feng,LEI Guang-Dong.QSRR Study on the Components of Styrax Japonicus Sieb Flowers Using Improved Molecular Electronegativity-distance Vector(I-MEDV)[J].Chinese Journal of Structural Chemistry,2011,30(1):105-110. |
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| Authors: | LIAO Li-Min ZHU Jun LI Jian-Feng LEI Guang-Dong |
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| Institution: | 1. College of Resource and Environment Science, Neijiang Normal University, Sichuan 641112, China;College of Chemistry and Life Science, Neijiang Normal University, Sichuan 641112, China
2. College of Resource and Environment Science, Neijiang Normal University, Sichuan 641112, China |
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| Abstract: | Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc. Based on the three-dimensional structure of a molecule,a molecular structural characterization(MSC) method called improved molecular electronegativity-distance vector(I-MEDV) was developed. It was used to describe the structures of 37 compounds of styrax japonicus sieb flowers. Through multiple linear regression(MLR),a QSRR model was built up. The correlation coefficient(R1) of the model was 0.980. Then,4 vectors were sele... |
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