CONFORMATIONAL-ANALYSIS OF 3-DEOXY-3-NITROHEPTOSEPTANOSIDES BY MOLECULAR MECHANICS (MM2) AND THEORETICAL (3)J(HH) CALCULATION

Authors
MOLINA JM OLEA DP BAER HH
Citation
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
Citations number
18
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Carbohydrate research → ACNP
ISSN journal
00086215
Volume
273
Issue
1
Year of publication
1995
Pages
1 - 10
Database
ISI
SICI code
0008-6215(1995)273:1<1:CO3BM>2.0.ZU;2-3
Abstract
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.