Methanol → 5-{3-[4-(1-aminocyclobutyl)phenyl]-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-2-yl}-2-benzofuran-1(3H)-one

반응식

[CH3:47][OH:48].[O:1]=[C:2]1[O:3][CH2:4][c:5]2[c:6]1[cH:7][cH:8][c:9](-[c:11]1[n:12][c:13]3[n:14]([c:28]1-[c:29]1[cH:30][cH:31][c:32]([C:35]4([NH:39][C:40](=[O:41])[O:42][C:43]([CH3:44])([CH3:45])[CH3:46])[CH2:36][CH2:37][CH2:38]4)[cH:33][cH:34]1)-[c:15]1[c:16]([n:24][cH:25][cH:26][cH:27]1)[NH:17][c:18]1[c:19]-3[cH:20][cH:21][cH:22][cH:23]1)[cH:10]2>>[O:1]=[C:2]1[O:3][CH2:4][c:5]2[c:6]1[cH:7][cH:8][c:9](-[c:11]1[n:12][c:13]3[n:14]([c:28]1-[c:29]1[cH:30][cH:31][c:32]([C:35]4([NH2:39])[CH2:36][CH2:37][CH2:38]4)[cH:33][cH:34]1)-[c:15]1[c:16]([n:24][cH:25][cH:26][cH:27]1)[NH:17][c:18]1[c:19]-3[cH:20][cH:21][cH:22][cH:23]1)[cH:10]2

참가 물질

반응물 2

HCID 887Methanol

HCID 69087728tert-Butyl (1-{4-[2-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-3-yl]phenyl}cyclobutyl)carbamate

생성물 1

HCID 675030595-{3-[4-(1-aminocyclobutyl)phenyl]-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-2-yl}-2-benzofuran-1(3H)-one

출처 및 근거

ORD 기록: ord-7024b81db7654f408ce5b4a0bae37df2
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

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