Conformational analysis of 5-H-dibenzoa,dcycloheptene derivatives with flexible amino-substituted side-chains by means of lanthanide induced shifts (LIS). Conformational analysis of highly flexible structures, part III

摘要

TheLISdata of 5-(3-N,N-dimethylaminopropyl)-5H-dibenzoa,dcycloheptene (1), 5-(3-N,N-dimethyl-and 5-(3-N-methylaminopropylidene)-10,11-dihydro-5H-dibenzoa,d-cycloheptene (2,2a) and 5-(3-N,N-dimethylaminopropyl)-10,11-dihydro-5H-dibenzoa,dcycloheptene (3) were used to calculate populations of possible conformers in solution. The substrate geometries of the particular conformers were taken from force field calculations. ALISsimulation program was used which is able to handle up to four possible conformations. The limits and special features of the method for highly flexible structures — especially for the case that the coordinating group is within a flexible chain — are discus