8-bromo-2-((tert-butoxycarbonyl)amino)-3H-benzo[b]azepine-4-carboxylic acid → tert-butyl (1E,4E)-8-bromo-4-((3-(tert-butyldimethylsilyloxy)propyl)(propyl)carbamoyl)-3H-benzo[b]azepin-2-ylcarbamate

반응식

[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:23]1)[N:7]=[C:8]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:9][C:10]([C:12](=[O:13])[OH:14])=[CH:11]2.[C:24]([CH3:25])([CH3:26])([CH3:27])[Si:28]([O:29][CH2:30][CH2:31][CH2:32][NH:33][CH2:34][CH2:35][CH3:36])([CH3:37])[CH3:38]>>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:23]1)[N:7]=[C:8]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:9][C:10]([C:12](=[O:14])[N:33]([CH2:32][CH2:31][CH2:30][O:29][Si:28]([C:24]([CH3:25])([CH3:26])[CH3:27])([CH3:37])[CH3:38])[CH2:34][CH2:35][CH3:36])=[CH:11]2

참가 물질

반응물 2

HCID 669596238-bromo-2-((tert-butoxycarbonyl)amino)-3H-benzo[b]azepine-4-carboxylic acid

HCID 866534723-(tert-butyldimethylsilyloxy)-N-propylpropan-1-amine

생성물 1

HCID 86652684tert-butyl (1E,4E)-8-bromo-4-((3-(tert-butyldimethylsilyloxy)propyl)(propyl)carbamoyl)-3H-benzo[b]azepin-2-ylcarbamate

출처 및 근거

ORD 기록: ord-ec4402eee6ea4bc99c158cfc9c8831a7
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

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