CRCU

Chemical Research in Chinese Universities ›› 1993, Vol. 9 ›› Issue (3): 240-245.

• Articles • Previous Articles     Next Articles

Determination of Three-Dimensional Structures of Oridonin in Solution by NOESY Spectrum and Molecular Mechanics Calculation

YANG Yan-wu1, JI Ang1, HE Bing-lin1, XU Xiao-long2, QIU Jian-qing2, WANG De-hua2, QIAN Bao-gong2, ZHAO Qing-zhi3   

  1. 1. Institute of Polymer Chemistry, Nankai University, Tianjin, 300071;
    2. Laboratory of Magnetic Resonance and Atomic and Molecular Physics, WuhanInstitute of Physics, The Chinese Academy of Sciences, Wuhan, 430071;
    3. Department of Organic Chemistry, Henan University of Medicinal Science, Zhengzhou, 450052
  • Received:1992-10-05 Online:1993-08-24 Published:2011-08-17
  • Supported by:

    Supported by the National Natural Science Foundation of China

PDF (PC)

Abstract: The phase sensitive NOESY spectrum of oridonin was treated using Full Relaxation Matrix Analysis(FRMA) approach, and the cross relaxation rates of proton pairs were obtained by diagonalizing the NOE matrix of oridonin. The inter proton distances were calculated according to 1/rij6 ∝σij. The three-dimensional structure of oridonin in solution was calculated by the combination of WUPH, WUPH-S method with molecular mechanics minimization on the basis of NMR experiment.

Key words: Oridonin, Solution conformation, Molecular mechanics, Complete relax-ation matrix analysis