Benzoic Acid → Benzoic Acid

반응식

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

참가 물질

반응물 3

HCID 243Benzoic Acid

HCID 887Methanol

HCID 16035068Azd-3199

생성물 2

HCID 243Benzoic Acid

HCID 16035068Azd-3199

출처 및 근거

ORD 기록: ord-802d94f9975d4909973228dea23f82ef
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

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