Conformational analysis of a condensed macrocyclic β-lactam by NMR and molecular dynamics calculations

Abstract The conformation of the new macrocyclic β-lactam ( 1 ) was investigated by NMR and molecular dynamics (MD) calculations. Restraints obtained from NOESY and ROESY experiments were introduced into MD simulations which led to well-defined conformations. The preference for the calculated minimum energy conformation was confirmed by the analysis of vicinal coupling constants. Experimental coupling constants agreed with computed values.