Jm. Molina et al., CONFORMATIONAL-ANALYSIS OF 3-DEOXY-3-NITROHEPTOSEPTANOSIDES BY MOLECULAR MECHANICS (MM2) AND THEORETICAL (3)J(HH) CALCULATION, Carbohydrate research, 273(1), 1995, pp. 1-10
Molecular mechanics (MM2) calculations were performed on conformers of
a series of stereoisomeric methyl ylidene-3-deoxy-3-nitro-alpha-D-hep
toseptanosides. The lowest-energy conformations are twist forms derive
d from the regular C-5(1,2) and C-0(3,4), chairs. The data obtained fo
r the steric energies and the theoretically calculated (3)J(H,H) coupl
ing constants of the compounds are consistent with experimental observ
ations on the synthetic products.