25 Building a ^<13>C and ^1HNMR Database of Natural Organic Compounds-CHNMR-NP
Details
A ^<13>C and ^1H NMR spectral database for organic natural products, CH-NMR-NP, started to build from May 2002 as the development of the SDBS-NMR for general organic 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., and others). The criteria to adopt data are 1) The tables of ^1H and ^<13>C NMR data are given. 2) The chemical structure is clearly drawn and consistent with the molecular formula in the text. 3) The name is described (a trivial name of a chemical name). 4) Clear errors are not found in NMR data. 5) The selection of the compounds is made not to overlap similar compounds with similar NMR spectra. As the results, the database does not include every compounds appeared in the above journals. The input of chemical information is made by a ISIS/Base and the spectral information such as ^<13>C and ^1H shifts and coupling constants are compiled by a Microsoft Excel. The search and display systems have been created on a web system, where a PostgreSQL is used as a DBMS. The searches by NP number, name, molecular formula, molecular weight, ^<13>C shift and ^1H shifts are possible. ^<13>C NMR spectral patterns are shown by a Java applet. The intensities are generated from the number of the carbons for each line. The specification of the carbon property such as C, CH, CH_2 and CH_3 is possible. 1125 data were compiled from the literatures in 2002. Also about 80 data were collected by collaboration with the researchers of natural products. The addition of the data will be continued.
