QSAR study on 13C NMR chemical shifts on carbinol carbon atoms

被引：25

作者：

Jaiswal, M ^{[1
]}

Khadikar, P ^{[1
]}

机构：

[1] Laxmi Fumigat & Pest Control, Div Res, Indore 452007, India

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 2004年 / 12卷 / 07期

关键词：

C-13; NMR; carbinols; PI (Padmakar-lvan) index; regression analysis; cross-validation; pogliani Q factor;

D O I：

10.1016/j.bmc.2003.12.017

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

QSAR calculations of C-13 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. (C) 2004 Published by Elsevier Ltd.

引用

页码：1793 / 1798

页数：6

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