免费的谱图数据库

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1、免费的谱图数据库20个★★★★★【名称】ChemExper化学品目录CDD(包括MSDS、5000张红外谱图）【资源简介】Thedatabasecontainscurrentlymorethan70000chemicals,16000MSDS,5000IRspectraandmorethan20suppliers.ItistheonlychemicaldatabasethatletsyouSUBMITyourowndata!【检索途径】Youcanfindachemicalbyitsmolecularformul

2、a,IUPACname,commonname,CASnumber,catalognumber,substructureorphysicalcharacteristics【地址】http://www.chemexper.be/【名称】nmrdb.org(NMR谱图数据库及NMR谱图预测)【资源简介】Thisisaweb-basedapproachimplementinganewjavaappletthatenablestoassignachemicalstructuretothecorrespondingNMRsp

3、ectrumbysimplydrawinglinesbetweenatomsandautomaticallycharacterizedsignals.ThisNMRpredictorallowstopredictthespectrumfromthechemicalstructurebasedonSpinus(Structure-basedPredictionsInNUclearmagneticresonanceSpectroscopy),whichisanon-goingprojectforthedevelopm

4、entofstructure-basedtoolsforfastpredictionofNMRspectradevelopedbyGasteiger(http://www2.chemie.uni-erlangen.de/services/spinus/index.html).SPINUS-WEBcurrentlyacceptsmolecularstructuresviaaJavamoleculareditor,andestimates1HNMRchemicalshifts.【地址】http://www.nmrdb

5、.org/【名称】BioMagResBank(BMRB):多肽、蛋白质、核酸等的核磁共振数据存储库【资源简介】IntroductionBioMagResBank(BMRB)isthepublicly-accessibledepositoryforNMRresultsfrompeptides,proteins,andnucleicacidsrecognizedbytheInternationalSocietyofMagneticResonanceandbytheIUPAC-IUBMB-IUPABInter-Unio

6、nTaskGroupontheStandardizationofDataBasesofProteinandNucleicAcidStructuresDeterminedbyNMRSpectroscopy.Inaddition,BMRBprovidesreferenceinformationandmaintainsacollectionofNMRpulsesequencesandcomputersoftwareforbiomolecularNMR.AccesstodatainBMRBisfreedirectlyfr

7、omitswebsite(URLhttp://www.bmrb.wisc.edu)andftpsite(ftp.bmrb.wisc.edu)andwillremainsoaspublicfundingpermits.TheconceptofabiomolecularNMRdatabankdevelopedunderafive-yearresearchgrantawardedtotheUniversityofWisconsin-MadisonfromtheNationalLibraryofMedicine,Nati

8、onalInstitutesofHealth.Thisgrantwasphasedoutafterthatperiod,andaRequestforApplicationswasissuedbytheNIHforfuturesupportofthisactivity.BMRBattheUniversityofWisconsin-Madisonwonthiscompetit