WINDAT - AN NMR DATABASE COMPILATION TOOL, USER INTERFACE, AND SPECTRUM LIBRARIES FOR PERSONAL COMPUTERS

摘要

A fast, efficient program which runs on the ubiquitous personal computer for the analysis, storage, and retrieval of NMR information is presented. It is suitable for abstracting large quantities of data from published literature and includes many plausibility tests which are Executed simultaneously with the input. Automatic determination of stereoconfigurations in 2D structures; makes the program of great value for natural compounds. A structure elucidation system allows prediction chemical shifts and JJ coupling constants and automatic peak assignation. A database of 101 205 C-13, P-31, F-19, Si-29, N-15, B-11, O-17, and S-33 spectra, taken primarily from Russian-language original sources has been created. [References: 17]