ACD/Labs——計算機輔助化合物結 譜圖化學結 色譜分離方 成藥性評價先導物

企業未知物結構解代謝產物鑒全波譜內容數據自建數據

項目管HPLC分離模內容數據自建數據

理化性質毒性預基于性質藥物設

知識管理平分析數據管理平自動化處理解決系統整合方咨詢服計算機輔助化合物結構 StructureAor

Internal

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Structure HHHHC2D

1HNMR(400MHz,DMSO-d6)d=9.19(s,1H),8.95(s,8.85(d,J=19.6Hz,2H),6.74-6.66(m,2H),6.59(dd,8.2Hz,1H),5.89(d,J=2.1Hz,1H),5.69(d,J=2.3Hz,4.88(d,J=5.3Hz,ACD/NMR應用HOSE編碼及神經網絡算實現核磁譜圖計龐 數據庫支撐預測精

ACD/NMRHOSE(HierarchicalOrganisationofSphericalNeuralACD/NMRACD/NMR1H13CACD/NMR ACD/NMR #Real12346789ACD/NMRF

163.7 44.92.86

N ACD/NMR 移Chemical 移Chemical絕對誤差#Real1012012212615標準偏差ACD/NMRCalculatedCalculatedusingAdvancedChemistryDevelopmentPredictedNMRdatacalculatedusingAdvancedChemistryDevelopmentACD/NMRACD/NMRACD/NMR——同分異構體快速區+—δH3.10δC47.37OACD/NMRO——同分異構體快速區OOOACD/StructureElucidator原始處理過的數繪制的分析思參考ACD/StructureElucidatorACD/StructureElucidatorACD/StructureElucidator數據庫構建及化學結精確結相似結子結

譜全譜譜圖峰

文項目實驗庫存ACD/NMRWorkbook

StructureAor

BBStructureACD/NMRWorkbookNMRSync自動對同一組數據下各個譜圖同步標峰同步對譜峰數據進行歸屬 ACD/NMRWorkbookNMRSyncNNOOOOOH自動對同一組數據下各個譜圖同步標峰自動對同一組數據下各個譜圖同步標峰同步對譜峰數據進行歸 歸屬時譜圖間ACD/NMRWorkbookACD/NMRWorkbookACD/NMRWorkbook

76

1Dand2DNMR

3++

N4 3 N1

7ConcurrentVerification用一個匹配度(matchfactor)的概念來反應各個同分異構體與譜圖匹配情況.用戶可以給定相關同分異構體的結構信息，也可以讓軟件自動生成同分ACD/NMRWorkbookACD/StructureElucidator核磁數據 Knownor Whatis基于譜圖的數據庫直接檢 Internal及對比差異度評

HACD/StructureElucidatorStructureElucidatorSuite可以用StructureElucidatorSuite可以用ACD/Labs數據庫，ChemSpider、PubChem數據庫物質的一些信息，為結構解析提供幫助。ACD/StructureElucidator化化合物數NMR1HNMRMRNNMRFNMRPNMRSpecsNMRChenomxMetaboliteAldrichNMRInternalDBStructureElucidatorFragmentDBPubChemDBACD/StructureElucidatorACD/StructureElucidatorACD/StructureElucidator從植物牛扁中分離得分子量分子式譜圖信息：H、C、DEPT、COSY、HSQC、ACD/StructureElucidatorACD/StructureElucidatorPrimaryACD/StructureElucidator修正獲得A和B兩個結

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NO

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ACD/StructureElucidatorC譜 位移偏差較

ACD/StructureElucidatorModifiedstructureC譜 移偏差較

ACD/StructureElucidator Modifiedstructure3N4O28OO9517335N1746O1728628O9832OOO24COSYHMBC25ACD/StructureElucidator導入并處理數

確定最優

自動生成MCDO

C

ACD/StructureElucidator StatePrizeoftheRussianACD/StructureElucidatorNIG.KummerloweB.CroneM.Krets erS.F.KirschB.Lu.ResidualDiolarCoulinsasaPowerfulToolforConstitutional ysis:TheUnexpectedFormationofTricyclicCompounds.Angew.Chem.Int.EdEngl.2011,50,2643MikhailElyashberg,KirillBlinov,SergeyMolodtsov,AntonyWilliams.‘undecipherable’chemicalstructuresusingcomputer-assistedstructureelucidationapproaches.Magn.Reson.Chem.2012,50,22-27.平均誤差4.65HRMS,1DH&C,COSY,HSQC,H‐CHMBC,H‐NHMBC

生成14900MHz鑒定出11個片段，及70 TheBestACD/NMRNeuralACD/StructureElucidatorMikhailMikhailElyashberg,AntonyJ.WilliamsandKirillBlinova.S