Dichloromethane → 3-(4-Oxo-7-phenylethynyl-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)-benzonitrile

반응식

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

참가 물질

반응물 3

HCID 6344Dichloromethane

HCID 6422Trifluoroacetic acid

HCID 11167526{2-[3-(3-Cyano-phenyl)-3-oxo-propionylamino]-4-phenylethynyl-phenyl}-carbamic acid tert.-butyl ester

생성물 1

HCID 98203213-(4-Oxo-7-phenylethynyl-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)-benzonitrile

출처 및 근거

ORD 기록: ord-b8bc68ec20204e29923b00874e939cce
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D

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