硝基苯的定量構(gòu)效關(guān)系研究演示文稿

1、制藥052 龍璞: ： 。 ：n=35 rcv=0.8989 rcv2=0.8080 sd=0.3197 f=138.91 ：345674634567 c預(yù)測值計算值實驗值。表表 2no.化合物am1am2am31鄰硝基甲苯25.633539.078853.10692間硝基甲苯26.565538.612252.49773對硝基甲苯25.609137.866861.62624鄰二硝基苯30.970945.514064.23185間二硝基苯30.946644.617160.52266對二硝基苯30.943844.234965.188672，3-二硝基甲苯32.832949.237373.12718

2、2，4-二硝基甲苯32.808848.107671.474192，5-二硝基甲苯32.808048.080276.6712102，6-二硝基甲苯32.826648.616573.4989113，5-二硝基甲苯32.794546.463365.073812對氟硝基苯25.446844.185247.071813對硝基苯酚25.459237.708851.420314鄰硝基苯胺25.523638.440751.2168152，4-二硝基苯酚33.256347.950371.9320162，4-二硝基苯胺32.701547.989071.3084表表 3no.g密度pp0s1-475.98721.1

3、631.1313-0.03172-475.99321.161.1411-0.01893-475.98141.1041.0777-0.02634-641.18951.571.5042-0.06585-641.18521.5751.62790.05296-641.20531.591.5787-0.01137-680.48251.31778-680.49521.521.4242-0.09589-680.49471.341410-680.48691.28331.35510.071811-680.49911.643512-535.93801.331.3125-0.0175 表表 4化合物l1l2l3l4

4、l5l6-lglc50l0.0l0.1鄰硝基甲苯22.51.87521.8751.53.1953.573.653.65間硝基甲苯*1.528.12521.8751.53.2593.633.313.28對硝基甲苯1.51.875301.8751.53.2673.763.553.52鄰二硝基苯691.87521.8751.53.1055.455.345.27間二硝基苯1.586.2521.8751.53.1784.384.124.05對二硝基苯1.51.875921.8751.53.1985.224.824.642，3-二硝基甲苯22.51.87521.875692.4995.015.015.112，4-二硝基甲苯1.586.25301.8751.52.6543.754.124.17表表 5化合物實驗值預(yù)測值絕對誤差間硝基甲苯3.633.5-0.262，5-二硝基甲苯3.994.280.292，