Acetic Acid → 2-Chloro-9-cyclohexyl-7,7-difluoro-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

반응식

[CH3:29][C:30](=[O:31])[OH:32].[Cl:1][c:2]1[n:3][cH:4][c:5]([N+:26]([O-:27])=[O:28])[c:6]([N:8]([CH2:9][C:10]([C:11]([C:12]([O:13][CH2:14][CH3:15])=[O:16])=[O:17])([F:18])[F:19])[CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]2)[n:7]1.[Fe:33]>>[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:7]1)[N:8]([CH:20]1[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]1)[CH2:9][C:10]([F:18])([F:19])[C:11](=[O:17])[NH:26]2

참가 물질

반응물 3

HCID 176Acetic Acid

HCID 23925Iron

HCID 86635891Ethyl 4-((2-chloro-5-nitropyrimidin-4-yl)(cyclohexyl)amino)-3,3-difluoro-2-oxobutanoate

생성물 1

HCID 579556702-Chloro-9-cyclohexyl-7,7-difluoro-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

출처 및 근거

ORD 기록: ord-00ae89a7f9e44e90ad8718aa7c230311
출처 데이터셋: Test data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D

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