A COMPUTER-PROGRAM FOR THE PREDICTION OF C-13 NMR CHEMICAL-SHIFTS OF ORGANIC-COMPOUNDS

被引：82

作者：

FURST, A ^{[1
]}

PRETSCH, E ^{[1
]}

机构：

[1] SWISS FED INST TECHNOL,DEPT ORGAN CHEM,CH-8092 ZURICH,SWITZERLAND

来源：

ANALYTICA CHIMICA ACTA | 1990年 / 229卷 / 01期

关键词：

D O I：

10.1016/S0003-2670(00)85105-3

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

A computer program is described for the estimation of carbon-13 chemical shifts. It automatically selects and applies the additivity rules appropriate for the individual carbon atoms of the structure entered. Besides connectivity, the configuration and conformation can be entered and evaluated for some types of structure. All rule parameters (base values and increments) can be extended or modified by the user. New rules based on the corresponding linear relationships can also be added. A test against 168 807 known chemical shifts shows that the implemented rules cover roughly 97% of all cases. The standard deviation of the predicted values relative to the experimental values is 5.5 ppm. © 1990.

引用

页码：17 / 25

页数：9

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