Computer-aided carbon-13 nuclear magnetic resonance spectrum simulation of nitrogen-containing cyclic compounds.

摘要

arbon-13 nuclear magnetic resonance (;In order to simulate ;The first study reported involved simulating the ;In the second study presented in this thesis the effects of compound class (differing backbones and substituents) were investigated using a set of quinolines and isoquinolines with nitro, amino, chlorine, and chloromethyl substituents. This data set was chosen to expand the simulation methodology to three new compound classes: nitrogen-containing aromatic compounds, compounds with a nitro substituent, and compounds with an amino substituent. The accuracy of the simulated spectra depended on the ring substituent but not on the position of the nitrogen in the back-bone.;The final study involved simulation of ;The identification and interpretation of