有機天然物のNMRスペクトルデータベース「CH-NMR-NP」システム の展開‐部分化学構造検索‐

早水 紀久子; 安田 幸二

doi:10.11545/ciqs.2004.0.JP02.0

27th Symposium on Chemical Information and Computer Sciences, Tsukuba

DOI https://doi.org/10.11545/ciqs.2004.0.JP02.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

The construction and substructure search of the NMR database for natural organic compounds, "CH-NMR-NP"

*Kikuko Hayamizu, Koji Yasuda

Author information

Keywords: natural organic compound, database, 13CNMR, 1HNMR, chemical structure, substructure search

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JP02

Details

Abstract

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 "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, 1H and 13C shifts and others. The function of the substructure search was achieved by using 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.

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