【用途】This is a web-based approach implementing a new java applet that enables to assign a chemical structure to the corresponding NMR spectrum by simply drawing lines between atoms and automatically characterized signals.
This NMR predictor allows to predict the spectrum from the chemical structure based on Spinus (Structure-based Predictions In NUclear magnetic resonance Spectroscopy), which is an on-going project for the development of structure-based tools for fast prediction of NMR spectra developed by Gasteiger (http://www2.chemie.uni-erlangen.de/services/spinus/index.html). SPINUS - WEB currently accepts molecular structures via a Java molecular editor, and estimates 1H NMR chemical shifts.
【用户输入】 draw a chemical structure/mol file
Banfi, Damiano; Patiny, Luc www.nmrdb.org: Resurrecting and Processing NMR Spectra On-line, Chimia 2008, 62, 280-281
Natural Products 13C NMR Database (天然产物核磁碳谱数据库NAPROC-13)
Summary by 李晓霞 on 2008-07-08
Last updated by 李晓霞 on 2008-07-08