Chinese Journal of Magnetic Resonance ›› 2012, Vol. 29 ›› Issue (4): 530-536.

Previous Articles     Next Articles

Quantum Chemical Calculation on 1H NMR Chemical Shifts of Valsartan——An AT1 Receptor Antagonist

 WANG Ling-Yun1,2, YANG Ming-Hui1*   

  1. 1. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Center for Magnetic Resonance (Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences), Wuhan 430071, China;
    2. University of Chinese Academy Sciences, Beijing 100049, China
  • Online:2012-12-05 Published:2012-12-05
  • Supported by:

    国家自然科学基金资助项目(20975111,21073229,20833007).

Abstract:

Prediction of chemical shifts using quantum chemical calculations is a useful tool for NMR spectra assignment. In this work, the protons chemical shifts of Valsartan dissolved in sodium dodecyl sulfate (SDS) micelle were calculated and compared with those obtained from NMR experiments. The computational results, especially those obtained with the ONIOM method, could distinguish the two conformations dissolved in the SDS micelle, and the theoretical values of chemical shifts are in reasonable agreement with those obtained with NMR experiments. Our study showed that in the calculations of chemical shifts of complex system, the environment should be considered in the theoretical model.

Key words: NMR, chemical shifts, quantum chemical calculation, DFT, Valsartan

CLC Number: