THE CONFORMATION ANALYSIS OF DERIVATIVES 1,2-DISUBSTITUTE ETHANES WITH SEVERAL AXES OF THE INTERNAL ROTATION

Abstract

Using the complex of the experimental and theoretical methods, the conformation analysis of the purposefully synthesized derivatives of 1,2-disubstitute ethanes with several axes of the internal rotation, containing in its orders the physiologically active compounds in the different aggregate states, has been performed. The tendencies of influence of interaction of the vicinal and more distant substitutes (Ar, Htr, N, N*99+, O, S, CN) have been established of the central bond C-C ethane fragment for the conformation of the molecule as a whole; first, the possibility of realization of the sterically overloaded conformers with the screened couples in 1,3-position, stabilization of which can't be explained with the intramolecular hydrogen connection. The laws of orientation of the plane of the aromatic cycle relative the couple of the C-C ethane fragment, containing the different functional groups, have been shown. The obtained data about the spatial structure have allowed to explain the activity of the investigated physiologically active compounds in relation of the different biotargets, including the unique inhibiting properties 1-N-benzyldiethylammonium-2-alkyluracylil-ethanes in relation to acetyl-cholinesterase. On the base of the sugested model of the molecules recognition image of these substrates by the allosteric areas of the ferment, the synthesis of the more perspective physiologically active compounds of the pyrimidine order is possible.Available from VNTIC / VNTIC - Scientific & Technical Information Centre of RussiaSIGLERURussian Federatio