Theoretical Calculation of Spectral Characteristics of Gefitinib

doi:10.11938/cjmr20150314

Abstract

Abstract:

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

CLC Number:

O641

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.

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