波谱学杂志 ›› 2000, Vol. 17 ›› Issue (6): 455-460.

• 研究论文 • 上一篇    下一篇

醛酮类化合物的13C核磁共振波谱模拟

李平定1, 胡建强2, 郝军峰2, 许禄2   

  1. 1. 太原理工大学电子学院, 太原 030024;
    2. 中国科学院长春应用化学研究所, 长春 130022
  • 收稿日期:2000-08-09 修回日期:2000-10-09 出版日期:2000-12-05 发布日期:2018-01-11
  • 作者简介:李平定(1960-),男,硕士,讲师
  • 基金资助:
    国家自然科学基金资项目(29875025)

A COMPUTER PROGRAM FOR THE PREDICTION OF 13C NMR CHEMICAL SHIFTS OF SATURATED ALDEHYDES AND KETONES

LI Ping-ding1, HU Jian-qiang2, HAO Jun-feng2, XU Lu2   

  1. 1. Taiyuan University of Technology, Department of Electronic Engineering, Taiyuan 030024;
    2. Changchun Institute of Applied Chemistry, The Chinese Academy of Sciences, Changchun 130022
  • Received:2000-08-09 Revised:2000-10-09 Online:2000-12-05 Published:2018-01-11

摘要: 为饱和醛酮类化合物的13C核磁共振波谱模拟.根据该类化合物的特点,提取了分子的拓扑特征,几何特征及电子特征.应用变量最优子集回归法进行了变量的选择,并用这些变量构造了回归模型.交叉验证的结果表明,所得数学模型比较稳定,并得到了较好的预测结果。

关键词: 13C谱模拟, 醛酮类, 变量最优子集回归

Abstract: A computer program for the prediction of 13C NMR chemical shifts of saturated aldehydes and ketones is developed. The topological, geological, and electronic descriptors are generated. The variable selection by using leaps-and-bounds regression is performed. The regression coefficient R is 0.975, and the RMS of cross-validation is 1.27.

Key words: Prediction of 13C NMR chemical shifts, Saturated aldehydes and ketones, Leaps-and-bounds regression

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