QSAR study on (13)C NMR chemical shifts on carbinol carbon atoms.
QSAR calculations of (13)C NMR chemical shifts (ppm, TMS=0) on carbinol carbon atoms have been attempted using a large set of distance based topological indices: Wiener (W)-, Szeged (Sz)-, PI (Padmakar-Ivan) and Connectivity ((m)chi, (m)chi(v)) indices. The regression analysis has shown that excellent results are obtained in multiparametric regression. The predictive power of the proposed models are discussed using cross-validated parameters.
Jaiswal
Mona
M
Research Division, Laxmi Fumigation & Pest Control (P), 3, Khatipura, Indore 452007, India.
Khadikar
Padmakar
P
D002247:Carbon Isotopes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D000432:Methanol / Q000737:chemistry*; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D012984:Software
D002247:Carbon Isotopes; D000432:Methanol