Chinese Journal of Magnetic Resonance ›› 1996, Vol. 13 ›› Issue (5): 483-486.

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ON GRAPH THEORY IN QSAR:Approach to 13C NMR Shift Sum in Alkanes with Novel L-Index

Li Zhiliang1,2,3, Wu Xiaoping1,2, Hu Fang1, Miyashita Y2, Muramatsu Y3, Matsumoto S3, Sasaki S2   

  1. Dept. of Chem. Chem. Eng. Inst of Chemom. Pharmac., Hunan Univerisity, Changsha 410082
  • Received:1996-01-03 Revised:1996-03-14 Published:1996-10-05 Online:2018-01-17

Abstract: Systematic studies were made on graph theory in quantitative structure-activity/property relationships (QSAR/QSPR).Chemical shift sums for 13C NMR in alkanes were well correlated with a novel molecular graph index,call L-index,as a simple proportional equation with good results:CSS=s·L=14.9 L(r=0.992).

Key words: Graph theory, QSAR/QSPR, 13C NMR chemical shift sum, L-index, Alkanes