~1H与^(13)C NMR谱图模拟程序

A COMPUTER PROGRAM FOR 1 H AND 13 C NMR SPECTRA SIMULATION

介绍由二维化学结构模拟１Ｈ和１３Ｃ谱图技术及软件。用户可通过用户界面调用ＩＳＩＳ／Ｄｒａｗ输入二维分子结构，通过运行谱图模拟程序得到化学位移和相应的１Ｈ和１３Ｃ模拟谱图。这项工作是当前计算机辅助结构解析的热点，同时也是结构解析系统所必须的基础工作。

The techniques involved in 1 H and 13 C NMR spectral simulation from a given chemical structure and the program development are introduced in this paper. The chemical shifts and the simulated 1 H and 13 C NMR spectra can be obtained from the 2D molecular structure inputted by ISIS/Draw. The focus of this work represents an underlying issue as well as a current hot spot in computer assisted structure elucidation.