吉非替尼谱学性质计算研究

吉非替尼是第一个被批准上市用于治疗晚期非小细胞肺癌(NSCLC)的药物．该文采用5种密度泛函理论(DFT)方法B3LYP，BHandHLYP，M06-2X，CAM-B3LYP和LC-wPBE在6-311++G**水平上对吉非替尼分子的红外、紫外可见光谱及核磁共振谱进行了计算，并通过比较计算值和实验值得到最佳的计算条件．研究结果表明，CAM-B3LYP和M06-2X是最佳的用于描述吉非替尼分子红外光谱的方法；B3LYP//GIAO(Gauge-Including Atomic Orbital)方法预测得到的吉非替尼在(CH₃)₂SO中的¹H NMR与实验值最为接近，用于预测¹³C NMR的最佳方法是B3LYP//CSGT(Circularty Sgmmetrical Gabor Transform)．

Theoretical Calculation of Spectral Characteristics of Gefitinib

Gefitinib (Iressa) is a new targeted anticancer agent for refractory non-small cell lung cancer (NSCLC). This paper presents theoretical calculation of infrared spectrum (IR), ultraviolet visible spectrum (UV-Vis),1H and13C NMR spectra of Gefitinib using density functional theory (DFT). All results were calculated by five methods, B3LYP, BHandHLYP, M06-2X, CAM-B3LYP and LC-wPBE with 6-311++G** basis set. The IR data obtained from the CAM-B3LYP and M06-2X methods are in good agreement with experimental reports. The calculated1H NMR chemical shifts were found to be reproduced the corresponding experimental values at the B3LYP//GIAO level. The B3LYP//CSGT method showed the best performance in terms of13C NMR chemical shifts.