chemdraw2008可以预测一部分。 wuhaigang 你可以请高手用高斯03来计算一下 dota ACDLab 是一款不错的软件,能根据结构预测 H, C, P, F 和 N NMR 谱, 以及其它一些理化参数。 下面这个能在线预测1H-NMR. http://www.nmrdb.org/predictor [ Last edited by dota on 2009-7-16 at 06:43 ] yandongdon...
Bear in mind, that you are currently able to copy&paste .cdx structures from ChemDraw and .mol from IsisDraw but not drag&drop them. Support to ‘drag & drop’ operations are currently limited to ChemSketch. Right click on the molecule structure and select ‘Predict Spectrum’ (1H, 13C,...