Journal of Heterocyclic Chemistry · 2000 · 37 citations · 22 references
Natural SciencesChemistryMedicinal ChemistryComputational ChemistryDrug DesignDrug DiscoveryConformational AnalysisHeterocyclic ChemistryLead Compound DesignLigand-based DesignMolecular SymmetryStructure-function RelationshipsAb Initio CalculationsAb Initio Simulations
Abstract A new series of 1,4,5,6,7,8‐hexahydroquinolines (9a‐j) has been synthesized and their structural features studied by X‐ray analysis and theoretical calculations at semiempirical and ab initio levels. A good correlation is found between the most stable conformation predicted for compounds 9 and that obtained by experimental X‐ray diffraction for 9h. The obtained geometrical features for 9 are similar to those found for other related active calcium modulators.
22