傅柯文，岳旭，赵铮，曹发东，宣集高，郑春玲（南京工业大学食品与轻工学院纺织助剂与生态染整研究所，江苏南京211816）摘要：借助聚醚链段在天然产物异斯特维醇上连接不同基团，制备了3种异斯特维醇衍生物，对制备产物进行结构表征，测定其临界胶束浓度，并借助分子模拟对产物分子的电荷分布进行定量分析、预测产物分子与水分子产生静电吸引的位点、计算产物分子与水分子作用的结合能，初步探究衍生物临界胶束浓度与分子结构间的构效关系。结果表明：通过表面张力法测定3种衍生物作为表面活性剂时的临界胶束浓度分别为7.6、10.0、10.9mmol/L，模拟显示对应分子的柔顺性越来越弱、偶极矩越来越大；分子模拟和HLB值定量计算证明，3种衍生物分子均具有与十二烷基磺酸钠相似的表面活性。关键词：异斯特维醇；甲基咪唑；联吡啶；分子模拟中图分类号:O621文献标志码:A文章编号:1004-0439（2023）01-0018-07MolecularsurfaceactivitiesofthreeisosteviolderivativesFUKewen,YUEXu,ZHAOZheng,CAOFadong,XUANJigao,ZHENGChunling(InstituteofTextileAdditivesandEcologicalDyeingandFinishing,CollegeofFoodScienceandLightIndustry,NanjingTechUniversity,Nanjing211816,China)Abstract:Withthehelpofpolyetherchainsegmentstoconnectdifferentgroupsonthenaturalproductisosteviol,threeisosteviolderivativeswereprepared.Thestructureofthepreparedproductwascharacterized,itscriticalmicelleconcentrationwasmeasured,andthechargedistributionoftheproductmoleculeswasquan⁃titativelyanalyzedbymolecularsimulation,thesitesofelectrostaticattractionbetweentheproductmoleculesandwatermoleculeswerepredicted,andthebindingenergyoftheproductmoleculesandwatermoleculeswascalculated,thestructure-activityrelationshipbetweenthecriticalmicellarconcentrationofderivativesandtheirmolecularstructureswaspreliminarilyexplored.Theresultsshowedthatthecriticalmicelleconcentra⁃tionsofthethreederivativesassurfactantsdeterminedbysurfacetensionmethodwere7.6,10.0,10.9mmol/Lrespectively.Thesimulationshowedthattheflexibilityofthecorrespondingmoleculesbecameweakerandweaker,andthedipolemomentbecamelargerandlarger.MolecularsimulationandquantitativecalculationofHLBvalueshowedthatthethreederivativeshadsimilarsurfac...
