5 天然物のNMRデータベース"CH-NMR-NP"の現状(口頭発表の部)

抄録

NMR techniques are important to determine the chemical structures of natural products. Since the structures of natural products are rich in varieties, the corresponding NMR spectral data give us important structural information. We started to collect NMR spectral data at spring 2002 to build a database named by "CH-NMR-NP". The data bave been collected from research paters mainly from 2000 to the present. The Journals are selected to be nine (Chem. Pharm. Bull., J. Antibiotics, J. Nat. Prod., Phytochemistry(Phytochemstry Lett.), Tetrahedron, Tetrahedron Lett., J. Org. Chem. Eur., J. Org. Chem., Magn, Reson. Chem.), and if necessary, we collect the data from other Jounals. At present (July 2009) total number of NMR spectra of natural products is 15,500. An item of the "CH-NMR-NP" includes ^<13>C and ^1H NMR data, name (trivial name or chemical name), molecular formula, molecular weight, origin (natural resource), solvent, shift references, ^1H measuring frequency, reference (top author's name and Journal information) and comments. One of the important criteria to adopt the data is that all the ^<13>C shift values are described in a pater and look reasonable to the chemical strucre. We do not take a compound without any description on ^1HNMR data. If the structures are very close with each other, we adopt one of them. The database is not comprehensive. The "search" function is available for sub-structure, name, molecular weight, ^<13>C and ^1H chemical shifts and so on. As the display system the chemical structure with numbering is shown where the numbers correspond to the spectral assignment. All the carbons on a chemical structure are given numeric numbers except for equivalent positons. The ^<13>C and ^1H shifts are shown with the spectral assignments. If the precise description was made for ^1H NMR incluging the coupling constants, we included the information. The ^<13>C spectral pattern is created from the shift values and the number of equivalent carbons. Each peak is shown with the assignment by the number on the chemical structure and can be classified by C, CH, CH_2 and CH_3. At present, a trial version of CD-ROM of CH-NMR-NP is available which has functions of search compounds and display the spectral data.