3-Fluoro-4-(methoxycarbonyl)benzeneboronic acid → 3'-Chloro-4'-[2-(4-ethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-3-fluoro-biphenyl-4-carboxylic acid methyl ester

HRID 103467

반응식

HRID 103467 반응식
[Cl:1][c:2]1[cH:3][c:4]([O:29][S:30]([C:31]([F:32])([F:33])[F:34])(=[O:35])=[O:36])[cH:5][cH:6][c:7]1[CH:8]([C:9]([C:10]([F:11])([F:12])[F:13])([OH:14])[c:15]1[cH:16][cH:17][c:18]2[c:19]([cH:27]1)[N:20]([CH2:25][CH3:26])[C:21](=[O:24])[CH2:22][O:23]2)[CH3:28].[F:37][c:38]1[cH:39][c:40]([B:48]([OH:49])[OH:50])[cH:41][cH:42][c:43]1[C:44](=[O:45])[O:46][CH3:47]>>[Cl:1][c:2]1[cH:3][c:4](-[c:40]2[cH:39][c:38]([F:37])[c:43]([C:44](=[O:45])[O:46][CH3:47])[cH:42][cH:41]2)[cH:5][cH:6][c:7]1[CH:8]([C:9]([C:10]([F:11])([F:12])[F:13])([OH:14])[c:15]1[cH:16][cH:17][c:18]2[c:19]([cH:27]1)[N:20]([CH2:25][CH3:26])[C:21](=[O:24])[CH2:22][O:23]2)[CH3:28]

참가 물질

3

반응물 2

HCID 27828183-Fluoro-4-(methoxycarbonyl)benzeneboronic acidHCID 86645873Trifluoromethanesulfonic acid 3-chloro-4-[2-(4-ethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenyl ester

생성물 1

HCID 675465023'-Chloro-4'-[2-(4-ethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-3-fluoro-biphenyl-4-carboxylic acid methyl ester

출처 및 근거

ORD 기록
ord-0e76c71acdcf4337a2e8b4232b3cd6be
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

연결된 노트

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