1、重慶大學(xué)碩士學(xué)位論文幾類(lèi)生物活性物質(zhì)的結(jié)構(gòu)表征及定量構(gòu)效關(guān)系研究姓名：徐紅申請(qǐng)學(xué)位級(jí)別：碩士專(zhuān)業(yè)：物理化學(xué)指導(dǎo)教師：李志良2001.3.1AbstractQuantitativeStructureActivityRelationship(QSAR)isoneofthemostimportantfundamentalfieldsinpureandappliedchemistryInrecentyears，moreandmorechemis

2、ts，biologistsandpharmacologistshavedevotedthemselvesintothisfieldMolecularstmcturalcbaracterizafioniSoneofthekeystotheSucceSSofQSARstudyTopologicalindicesCanbeobtainedrequiringnothingbutmolecularplanarslructureandarerela

3、tivelyeasytocalculateButmostoftheme&BnotbeusedtocharacterizethecomplexmolecularwhichhashetematomsormultiplelinksInthisthesis，twotypesoftopologicalindices，calledatomelectronegafivitydistancevector(VAED)andmolecularelectro

4、negativity—distancevector(VMED)，whichweredevelopedinourlaboratoryhavebeenextendedtocharacterizecomplexbiologicalmolecularThemaincontentsandsomeconclusionsareasfollows：1TheoriginalVAEDusedtocharacterizeacyclicalcoholshasb

5、eenextendedtocharacterizethecomplexmolecularswhichhavecyclicstructurehetero—atomsormultiplelinksTherelativeelectronegativityofmostatomsandtherelativebondlengthofmostbondshavebeendefinedThedistanceoftwoatomsincyclicmolecu

6、larhasbeendefinedastheshortestdistancebetweenthem2Theextended、，AEDhasbeenusedtocharacterizethemolecularstructureandlocalenvironmentofvariouschemicallyequivalentcarbonatomsoffuranoses(。sides、andpyranoses(sides)whichhavecy

7、clicstructureandnucleosideswhichhavecyclicstructure，hetematomsandmultiplelinksByusingmultiplelinearregressiontechniguet11eequationtomodelquantitativerelationshipbetweenstructureandchemicalshifiof”CNMRhasbeencreatedforeac

8、htypeofcarbonatomsThestabilityandpredictivecapacityforexternalsamplesofeachmodelhavebeentestedwellbyrandomsamplingtestandcross—validationwithalcaveoneoutprocedure3Anovelvectorofstructuraldescriptorscalledmoleculat“electr

9、onegativitydistancevectorclassifiedaccordingtohydrogen(tt—VMED)，hasbeendevelopedThemolecularstructuresof23benzamidederivativeshavebeencharacterizedbyH—VMEDandtheequationtOmodelquantitativerelationshipbetweenstructureanda

10、ntiallergicactivityhasbeencreatedbyusingstepwisemultipleregressiontechniqueIthasbeentestedthatthestabilityandpredictivecapacityforexternalsamplesofthemodeIarebetterthanthoseoftheonecreatedbyclassicVMED4Anothernovelvector