摘要
采用HPLC法对12种黄酮类化合物的油水分配系数进行测定,并选取包含这12种化合物在内的共32种黄酮类化合物,通过对8种免费估算软件的估算值与各物质的实验值的比较研究,对各软件的估算准确性进行了对比。经测定,黄岑素、杨梅素、桔皮素、山柰酚、非瑟酮、高良姜黄素、异鼠李素、甘草素、异甘草苷、刺芒柄花素、染料木素、异甘草素的油水分配系数的常用对数(log Pow)值分别为2.30、0.32、3.50、1.73、0.79、3.31、1.82、0.70、-0.51、2.38、1.45、1.73。而各软件的平均绝对偏差、线性回归分析结果以及双侧t检验结果均表明miLogP、KOWWIN和AClogP三种估算软件对黄酮类化合物油水分配系数的估算结果更为准确。
The oil-water partition coefficients of 12flavonoids were determined by HPLC.The oil-water partition coefficients of 32flavonoids,including the 12tested compounds,were estimated by 8kinds of free estimating software.The experimental and estimated values were studied to compare the accuracy of each software.The common logarithm values of the oil-water partition coefficients(log Pow)of baicalein,myricetin,tangeretin,kaempferol,fisetin,galangin,isorhamnetin,liquiritigenin,isoliquiritin,formononetin,genistein and isoliquiritigenin were 2.30,0.32,3.50,1.73,0.79,3.31,1.82,0.70,-0.51,2.38,1.45and 1.73,respectively.The average absolute deviation,results of linear regression analysis and t-test of each software show that miLogP,KOWWIN and AClogP are more accurate in estimating the oil-water partition coefficient for flavonoids.
作者
韩嘉骏
郭寅龙
Han Jiajun;Guo Yinlong(Shanghai High School,Shanghai 200231,China;Shanghai Institute of Organnic Chemistry,Chinese Academy of Sciences,Shanghai 200032,China)
出处
《化学世界》
CAS
CSCD
2019年第9期611-617,共7页
Chemical World
关键词
黄酮类化合物
油水分配系数
高效液相色谱法
估算软件
flavonoids
oil-water partition coefficient
high performance liquid chromatography method
estimating software
