3-酮-2硫杂-5-氮杂双环[2.2.1]庚烷-5-酸4-硝基苄酯在不同溶剂中溶解度测定与关联  

Measurement and correlation of the solubilities of 4-nitrobenzyl 3-oxo-2-thia-5-azabicyclo [2.2.1] heptane-5-carboxylate in different solvents

作　　者：王彦飞 刘宗京 赵晓昱 Wang Yan-fei;Liu Zong-jing;Zhao Xiao-yu(Tianjin Key Laboratory of Marine Resources and Chemistry, College of Chemical Engineering and MaterialsScience, Tianjin University of Science & Technology, Tianjin 300457)

机构地区：[1]天津科技大学化工与材料学院天津市海洋资源与化学重点实验室

出　　处：《中国抗生素杂志》2019年第7期845-849,共5页Chinese Journal of Antibiotics

基　　金：国家自然科学基金(No.21503146);青海省科技支撑计划(No.2015-GX-109A);教育部科研创新团队培育计划(No.[2013]373);天津科技大学青年创新基金(No.2015LG09);天津市海洋资源与化学重点实验室开放基金(No.201503)

摘　　要：采用平衡法测定了283.15~353.15K范围内美罗培南中间体(3-酮-2硫杂-5-氮杂双环[2.2.1]庚烷-5-酸4-硝基苄酯)在乙酸乙酯、乙酸甲酯、正丙醇和丙酮溶液中的溶解度,并用Apelblat模型、经验多项式模型、λ-h模型对实验数据进行关联。结果证明:3-酮-2硫杂-5-氮杂双环[2.2.1]庚烷-5-酸4-硝基苄酯溶解度随着温度的升高而增加。Apelblat模型平均相对误差小于8%,经验模型平均相对误差小于10%,λ-h方程拟合平均相对误差小于2%,效果最佳。应用单晶衍射仪首次确定了晶体属正交晶系,空间群P21,晶胞参数a=7.1630nm、b=9.1713nm、c=20.998nm、α=90°、β=90°和γ=90°。In this study, the solubility of 4-nitrobenzly 3-oxo-2-thia-5-azabicyclo [2.2.1] heptane-5-carboxylate in ethyl acetate, methyl acetate, n-propanol, and acetone was experimentally determined by the equilibrium method in the temperature ranging from 283.15 to 353.15K. The experimental data were correlated by the apelblat equation, the empirical polynomial equation, and the λ-h equation. The results showed that 4-nitrobenzly 3-oxo-2-thia-5-azabicyclo [2.2.1] heptane-5-carboxylate solubility increased with the increase of the temperature of ethyl acetate, methyl acetate, n-propanol, and acetone. The relative error of the Apelblat equation, the empirical polynomial equation, and the λ-h equation was 8%, 10% and 2%, respectively. It was found that the λh equation was more satisfactory than the apelblat equation and the empirical equation. X-ray single crystal diffractometer analysis showed that the crystal belonged to the orthorhombic crystal system. The space group was P21. Unit cell parameters were 7.1630nm (a), 9.1713nm (b), 20.998nm (c), 90°(α), 90°(β), and 90°(γ).

关 键 词：美罗培南中间体 单晶 溶解度 参数估值 结晶 模型 

分 类 号：R978.1[医药卫生—药品]