46(P-11) 天然有機化合物の^<13>C/^1H NMRデータベース"CH-NMR-NP"の開発と展開(ポスター発表の部)

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The <13>^C and 1^H 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 (J. Antibiotics, Bull. Chem. Pharm., Tetrahedron, Tetrahedron Letts., Magn. Reson. Chem., J. Natural Products, J. Org. Chem., Eur. J. Org. Chem., Phytochemistry and others). Mostly, the data were compiled from the on-line Journals issued 2001-2003, except for Phytochemistry, which has been available in AIST from spring 2004. The recent issued Journals (2004) were also surveyed to include the data of newly found natural products. The number compiled in CH-NMR-NP is 3,815 at the end of July, 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 "mysql" 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, 1^H and <13>^C shifts and others. Since trivial names are used for natural products, the search by name is not effective, especially for newly found natural products. The function of the substructure search is important and was achieved by introducing the chemical-structure drawing software "MarvinSketch/MarvinView" and search engine "JChem" developed by ChemAxon. The matching of the database "CH-NMR-NP" and the software was good.
2004-10-01

46(P-11) 天然有機化合物の^<13>C/^1H NMRデータベース"CH-NMR-NP"の開発と展開(ポスター発表の部)

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