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用反相高效薄层色谱法预测九种新合成的硒唑和三种芳酰肼基硒唑衍生物的亲脂性。

Prediction of the lipophilicity of nine new synthesized selenazoly and three aroyl-hydrazinoselenazoles derivatives by reversed-phase high performance thin-layer chromatography.

作者信息

Cozma A, Zaharia V, Ignat A, Gocan S, Grinberg N

机构信息

University of Oradea, Faculty of Science, Department of Chemistry, Romania.

出版信息

J Chromatogr Sci. 2012 Mar;50(3):157-61. doi: 10.1093/chromsci/bmr034.

Abstract

Using reversed-phase high-performance thin-layer chromatography and a methanol-water mixture as the mobile phase, the lipophilicity of 12 new synthesized derivatives is studied. The first eight compounds have as a basic chemical structure aryliden-hydrazino-selenazoles, and the second group of the three compounds belongs to aroyl-hydrazinoselenazoles. The linear correlation between R(Mw) and the methanol-water ratios showed high values for the correlation coefficient. The chromatographic hydrophobic index is determined by using the ratio -R(Mw)/S, and the obtained values ranged between 99 and 73. A good linear correlation is obtained between R(Mw) and the slope. The log P values are calculated using ACD/Labs Software. The matrices are formed with R(Mw) and log P and are subjected to a principal component analysis (PCA). The best way to extract information from PCA is graphically, by plotting the obtained matrices. By analyzing the scores, the compounds can be grouped as follows: a group containing nine compounds, and a second one containing three compounds. Each group of compounds has the same basic chemical structure.

摘要

采用反相高效薄层色谱法,以甲醇 - 水混合物为流动相,研究了12种新合成衍生物的亲脂性。前八种化合物的基本化学结构为芳基亚甲基肼基硒唑,后三种化合物属于芳酰肼基硒唑。R(Mw)与甲醇 - 水比例之间的线性相关性显示相关系数值较高。色谱疏水指数通过-R(Mw)/S比值确定,所得值在99至73之间。R(Mw)与斜率之间获得了良好的线性相关性。log P值使用ACD/Labs软件计算。由R(Mw)和log P形成矩阵,并进行主成分分析(PCA)。从PCA中提取信息的最佳方法是通过绘制所得矩阵以图形方式进行。通过分析得分,化合物可分为以下两组:一组包含九种化合物,另一组包含三种化合物。每组化合物具有相同的基本化学结构。

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