关键词: 多元回归分析, ¹³C NMR波谱模拟, 环己烷类, 仲碳原子

Abstract: A computer-based method was used to predict ¹³C NMR chemical shifts. The method involves computation of molecular descriptors from topological and geometrical representations of molecules and selection of variables. Multiple regression analysis was used to calculate coefficients relating the descriptors to observed chemical shifts. We predicted the ¹³C chemical shifts of 45 secondary carbon centers in our data set of 22 cyclohexanes with a standard error of 1.4ppm.

Key words: Multiple regression analysis, ¹³C NMR, Cyclohexanes, Secondary carbon atom