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JP02
The construction and substructure search of the NMR database for natural organic compounds, "CH-NMR-NP"
Kikuko@HayamizuiNMRDBTechjCKoji@YasudaiLA Systemsj
The 13C and 1H NMR spectral database for natural products, CH-NMR-NP, started to build from May 2002 has been developed to increase the number of the compounds. The chemical information, NMR data and the spectral assignments are compiled from the literatures. The number compiled in CH-NMR-NP is 4,100 at the end of September, 2004. The addition of the data is continuing. The CH-NMR-NP system for search compounds and display the data has been also developed on the web system by using a DBMS gmysqlh and the Java applet. Recently, the substructure search was introduced in addition to the search by text format such as the name of compounds, molecular formula, 1H and 13C shifts and others. The function of the substructure search was achieved by using the chemical-structure drawing software gMarvinSketch / MarvinViewh and search engine gJChemh developed by ChemAxon. The matching of the database gCH-NMR-NPh and the software was good.