4-(4-(3-Cyano-4-(ethylsulfonyl)phenylamino)-4-oxobutyl)phenylboronic acid → 4-(2-(3-(((Benzyloxycarbonyl)(methyl)amino)methyl)phenylcarbamoyloxy)ethyl)-3-methylphenylboronic acid

반응식

[C:1]([c:2]1[cH:3][c:4]([NH:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][c:11]2[cH:12][cH:13][c:14]([B:25]([OH:26])[OH:27])[cH:15][cH:16]2)[cH:17][cH:18][c:19]1[S:20]([CH2:21][CH3:22])(=[O:23])=[O:24])#[N:28].[CH2:29]([c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1)[O:36][C:37](=[O:38])[N:39]([CH3:40])[CH2:41][c:42]1[cH:43][c:44]([NH:48][C:49](=[O:50])[O:51][CH2:52][CH2:53][c:54]2[c:55]([CH3:61])[cH:56][c:57]([Br:60])[cH:58][cH:59]2)[cH:45][cH:46][cH:47]1>>[B:25]([OH:26])([OH:27])[c:57]1[cH:56][c:55]([CH3:61])[c:54]([CH2:53][CH2:52][O:51][C:49]([NH:48][c:44]2[cH:43][c:42]([CH2:41][N:39]([C:37]([O:36][CH2:29][c:30]3[cH:31][cH:32][cH:33][cH:34][cH:35]3)=[O:38])[CH3:40])[cH:47][cH:46][cH:45]2)=[O:50])[cH:59][cH:58]1

참가 물질

반응물 2

HCID 578426844-(4-(3-Cyano-4-(ethylsulfonyl)phenylamino)-4-oxobutyl)phenylboronic acid

HCID 578428744-(2-(3-(((Benzyloxycarbonyl)(methyl)amino)methyl)phenylcarbamoyloxy)ethyl)-3-methylphenylbromide

생성물 1

HCID 578428984-(2-(3-(((Benzyloxycarbonyl)(methyl)amino)methyl)phenylcarbamoyloxy)ethyl)-3-methylphenylboronic acid

출처 및 근거

ORD 기록: ord-2a184f0992db4de49dbe479f37edcc9e
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

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