Bromide ion → Tert-butyl 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxylate

HRID 90890

반응식

HRID 90890 반응식
[Br-:49].[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7]([cH:11][c:12](-[c:14]3[n:15][cH:16][n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:13]1)[CH2:8][CH2:9][O:10]2.[C:24]([CH3:25])([CH3:26])([CH3:27])[O:28][C:29]([CH:30]1[NH:31][CH2:32][CH2:33][CH2:34]1)=[O:35].[CH3:36][C:37]([CH3:38])([O-:39])[CH3:40].[CH3:42][c:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1.[Na+:41]>>[c:2]1([N:31]2[CH:30]([C:29]([O:28][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:35])[CH2:34][CH2:33][CH2:32]2)[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7]([cH:11][c:12](-[c:14]3[n:15][cH:16][n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:13]1)[CH2:8][CH2:9][O:10]2

참가 물질

7

반응물 6

HCID 259Bromide ionHCID 923Sodium ionHCID 1140TolueneHCID 102884tert-butyl L-prolinateHCID 45749132-Methylpropan-2-olateHCID 582043138-bromo-2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene

생성물 1

HCID 67050791Tert-butyl 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxylate

출처 및 근거

ORD 기록
ord-fa38a7749a854b27840badd5bb17accc
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

연결된 노트

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