中文摘要：

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,BHand HLYP,M06-2X,CAM-B3LYP和LC-？PBE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（CH13）2SO中的H 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）.

英文摘要：

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.