Chinese Journal of Magnetic Resonance ›› 2015, Vol. 32 ›› Issue (3): 528-541.doi: 10.11938/cjmr20150314

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Theoretical Calculation of Spectral Characteristics of Gefitinib

WANG Yan-ni,JIN Qin,LI Hui-dan,WANG Chao-jie*   

  1. School of Pharmaceutical Science, Wenzhou Medical University, Wenzhou 325035, China
  • Received:2014-11-04 Revised:2015-07-30 Online:2015-09-05 Published:2015-09-05
  • About author:*Corresponding author:WANG Chao-jie, Tel: +86+0577-86689708, E-mail: chjwang@wmu.edu.cn
  • Supported by:

    国家自然科学基金资助项目(21177098)

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: