3-(4-Carboxymethyl-benzylsulfanyl)phenylboronic acid → [4-({[3-(8-Chloro-3-methylcinnolin-4-yl)phenyl]thio}methyl)phenyl]acetic acid

반응식

[Br:22][c:23]1[c:24]([CH3:34])[n:25][n:26][c:27]2[c:28]([Cl:33])[cH:29][cH:30][cH:31][c:32]12.[C:1](=[O:2])([OH:3])[CH2:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][S:10][c:11]2[cH:12][c:13]([B:17]([OH:18])[OH:19])[cH:14][cH:15][cH:16]2)[cH:20][cH:21]1>>[C:1](=[O:2])([OH:3])[CH2:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][S:10][c:11]2[cH:12][c:13](-[c:23]3[c:24]([CH3:34])[n:25][n:26][c:27]4[c:28]([Cl:33])[cH:29][cH:30][cH:31][c:32]34)[cH:14][cH:15][cH:16]2)[cH:20][cH:21]1

참가 물질

반응물 2

HCID 669137793-(4-Carboxymethyl-benzylsulfanyl)phenylboronic acid

HCID 685790974-Bromo-8-chloro-3-methylcinnoline

생성물 1

HCID 11856167[4-({[3-(8-Chloro-3-methylcinnolin-4-yl)phenyl]thio}methyl)phenyl]acetic acid

출처 및 근거

ORD 기록: ord-6e12f4cb71c7400aa9ffa5b13134d1e0
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D

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