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Benzene → 6-[(4-tert-Butylphenyl)sulfonyl]-7-methyl-8-(methylsulfonyl)-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine

HRID 139397
노트
인쇄 미리보기

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HRID 139397 반응식
[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([c:33]1[CH3:34])[N:7]([S:20](=[O:21])(=[O:22])[c:23]1[cH:24][cH:25][c:26]([C:29]([CH3:30])([CH3:31])[CH3:32])[cH:27][cH:28]1)[CH2:8][c:9]1[c:10]([n:12][c:13]([C:16]([F:17])([F:18])[F:19])[cH:14][cH:15]1)[NH:11]2.[CH3:35][S:36](=[O:37])[O-:38].[CH3:40][NH:41][CH2:42][CH2:43][NH:44][CH3:45].[CH3:46][S:47]([CH3:48])=[O:49].[CH3:50][CH2:51][O:52][C:53]([CH3:54])=[O:55].[Cu+2:70].[Na+:39].[S:62]([O-:63])([C:64]([F:65])([F:66])[F:67])(=[O:68])=[O:69].[S:71]([O-:72])([C:73]([F:74])([F:75])[F:76])(=[O:77])=[O:78].[cH:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1>>[c:2]1([S:36]([CH3:35])(=[O:37])=[O:38])[cH:3][cH:4][c:5]2[c:6]([c:33]1[CH3:34])[N:7]([S:20](=[O:21])(=[O:22])[c:23]1[cH:24][cH:25][c:26]([C:29]([CH3:30])([CH3:31])[CH3:32])[cH:27][cH:28]1)[CH2:8][c:9]1[c:10]([n:12][c:13]([C:16]([F:17])([F:18])[F:19])[cH:14][cH:15]1)[NH:11]2
참가 물질출처 및 근거반응 노트

참가 물질

10

반응물 9

HCID 241BenzeneHCID 679Dimethyl SulfoxideHCID 923Sodium IonHCID 8070N,N'-DimethylethylenediamineHCID 8857Ethyl AcetateHCID 27099Cupric cationHCID 2758875Trifluoromethanesulfonate2회
HCID 3870744
Methanesulfinate
HCID 669017308-Bromo-6-[(4-tert-butylphenyl)sulfonyl]-7-methyl-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine

생성물 1

HCID 669016326-[(4-tert-Butylphenyl)sulfonyl]-7-methyl-8-(methylsulfonyl)-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine

출처 및 근거

ORD 기록
ord-75bf1c69cd724423b1a7c82d22178db6
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI
10.1039/C8SC04228D

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