Chinese Journal of Magnetic Resonance >
Theoretical Calculation of Spectral Characteristics of Gefitinib
Received date: 2014-11-04
Revised date: 2015-07-30
Online published: 2015-09-05
Supported by
国家自然科学基金资助项目(21177098)
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 and 13C 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 calculated 1H 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 of 13C NMR chemical shifts.
Key words： Gefitinib; density functional theory; IR; UV-Vis; NMR
WANG Yan-ni , JIN Qin , LI Hui-dan , WANG Chao-jie* . Theoretical Calculation of Spectral Characteristics of Gefitinib[J]. Chinese Journal of Magnetic Resonance, 2015 , 32(3) : 528 -541 . DOI: 10.11938/cjmr20150314
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