ChIN简介页:nmrdb.org (NMR谱图数据库及NMR谱图预测)
首  页 | ChemDB Portal | 帮  助 | 论  坛 |  关于本站 | 动态网页

 

nmrdb.org (NMR谱图数据库及NMR谱图预测)

【URL】 http://www.nmrdb.org/

【收费情况】  免费

【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

【<%=CharacteristicsC_N%>】
     <%=CharacteristicsC%>

【备注】
     Banfi, Damiano; Patiny, Luc www.nmrdb.org: Resurrecting and Processing NMR Spectra On-line, Chimia 2008, 62, 280-281

【相关链接】
  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

访问统计 | 软 件 | 论文专著 | 请留言 请在800x600分辨率以上,用IE4.0以上版本浏览
版权所有 © 1998 - 2015 中国科学院过程工程研究所
       高性能计算与化学信息学课题组
       中国·北京·京ICP备05058588