A Prediction System for 1H-NMR and H-H COSY Spectra “SimCOSY”

Hideyuki MASUI

Organic Synthesis Research Laboratory, Sumitomo Chemical Co., Ltd.; 2-10-1, Tsukahara, Takatsuki-shi 569-1093 Japan

Currently, several types of 2D-NMR spectra are routinely measured. Such 2D-NMR spectral data should be applied to a structure elucidation system. The system that we have developed, SimCOSY ( Simulation of COSY spectra), is for prediction of not only 1H-NMR but also H-H COSY spectra from an input structure. It consists of a knowledge base, a substructure generation module, a prediction module, and an output module. The knowledge base consists of the correlations between chemical shifts and substructures. For the prediction SimCOSY creates HYPER codes of the substructures as a notation for every hydrogen-attached atom for an input structure by means of the substructure generation module, HYPERGEN. Environment of each focused atom in the substructure is described up to the sixth sphere. Chemical shifts of the 1H-NMR spectrum of the substructures are predicted by referring to the knowledge base. Then, the system creates cross peak information from the input structure and the predicted shifts. Finally, the system offers results which are the predicted 1H-NMR chemical shifts in addition to the H-H COSY information. An H-H COSY spectral pattern is depicted using the predicted information by clicking the ‘draw’ button. The input structure is drawn by using ISIS/Draw, ChemDraw, or other similar applications. The linking of any drawing application which draws organic chemical structures is possible. The SimCOSY system is written in ANSI-C, FORTRAN, and Visual C and runs on PCs with Windows 95/98/NT.

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