文章基本信息

标题：Activity Evaluation of Some Sandalwood Odorants Using the Mtd Method and Molecular Geometry
本地全文：下载
作者：D.I. Hadaruga ; N.G. Hadaruga ; S. Muresan 等
期刊名称：Universitatea Politehnica din Timisoara. Buletinul Stiintific. Seria Chimie si Ingineria Mediului
印刷版ISSN：1224-6018
出版年度：2007
卷号：52(66)
期号：01-02
出版社：Universitatea Politehnica din Timisoara
摘要：This paper presents a QSAR study for 15 sandalwood odour compounds with rigid structure having qualitatively defined odour. An equation obtained by classic MLR procedure resulted for δ (the presence of the osmophoric group in the extreme axial position of the decaline rest) and D (the distance between the osmophoric group and the hydrophobic moiety of the molecule) as structural parameters, give a good correlation coefficient (r = 0.934); another equation using δ, D and MTD as structural parameters show a very good correlation coefficient (r = 0.984). A hypothetical model for the sandalwood odour receptor site with D_opt = 3.5 Å is proposed.
关键词：QSAR, odorants, sandalwood odor, steric descriptors, minimal topological difference-MTD