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本文叙述了用计算机辅助解析C-13NMR谱。系统中利用经验参数预测饱和碳化学位移方法,并使取代基参数增至45个之多。无环烃类脂碳位移计算结果与实测值基本一致,脂环碳位移尽管计算准确性略低,但也是可实用的。本程序不仅计能算脂碳化学位移,而且对某些含碳功能团位移也可给出估算值。该程序用FORTRAN、BASIC两种语言编写,可分别在PDP11/23和IBMPC/XT机器上运行。
This paper describes the computer-assisted interpretation of C-13 NMR spectra. The system uses empirical parameters to predict the chemical shifts of saturated carbons and increases the number of substituents to as many as 45. The calculation results of the acyclic hydrocarbon lipid carbon displacement are in good agreement with the measured values. The alicyclic carbon displacement, although slightly less accurate, is also practical. This program not only calculates the chemical shift of the lipid carbon, but also gives an estimate of the shift of some carbon-containing functional groups. This program is written in FORTRAN, BASIC and runs on PDP11 / 23 and IBMPC / XT machines respectively.