原小檗属类生物碱13C核磁共振化学位移的模拟

将表征分子局部化学微环境的原子电性作用矢量(AEIV)和原子所处状态的原子杂化状态指数(AHSI)用于原小檗属类生物碱¹³C核磁共振(NMR)波谱模拟中，所得5参数回归模型的r, q, RMSEE和RMSCV分别为0.982 9, 0.982 1, 7.732 9和7.884 3. 采用留分法(LMO)和交叉测试(cross test, CT)相结合的方式对模型稳定性和预测能力的检验结果较为满意，LMO及CT对样本原子化学位移预测值与实验值的相关系数rpred分别为0.982 9, 0.986 5和0.982 1. 进一步采用该模型对¹³C NMR未知的4个小檗碱类化合物共计58个等价共振碳原子进行预测，所得结果与谱学模拟软件gNMR计算值较为接近.

Modeling Quantitative Structure-Spectrum Relationship of 13C NMR Chemical Shifts of Protoberberine Alkaloids

Atomic electronegativity interaction vector (AEIV) and atomic hybridation state index (AHSI) were employed for quantitative structure spectroscopy relationship modeling of 13C NMR chemical shifts of the carbon atoms in protoberberine alkaloids. The five-parameter model yielded r, q, RMSEE and RMSCV of 0.982 9, 0.982 1, 7.732 9 and 7.884 3, respectively. Leave-one-molecule-out (LMO) method and cross test (CT) were combined to test the reliability of this model, and the results appeared satisfactory. Predicted chemical shifts of the samples were in good linear relationship with the experimental data, with rpred of 0.982 9, 0.986 5 and 0.982 1 respectively. The model was also used to predict unknown 13C NMR chemical shifts of 58 carbon atoms in four protoberberine compounds, and the results obtained were in agreement with calculated results using the gNMR software.