吡啶和喹啉类化合物的碳-13核磁共振波谱模拟

Carbon-13 Nuclear Magnetic Resonance Spectrum Simulation of Pyridines and Quinolines

运用多元回归分析和人工神经网法对１８个吡啶和喹啉类化合物的１１８个化学位移进行计算机模拟，并应用碳原子的空间和电子结构特征来表征其所处的化学环境，从而获得了比较好的相关模型。波谱模拟技术对辅助有机化合物结构解析和化学位移的确认是十分有用的工具。

Artificial neural network (ANN) and multiple linear regression(MLR) were used for the simulation of C-13 NMR chemical shifts of 118 central carbon atoms in 18 pyridines and quinolines. The electronic and geometric features were calculated to describe the environments of the central carbon atom. The results provided by ANN method were better than that achieved by MLR.