Butenedioate → 2-Butenedioic acid

반응식

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

참가 물질

반응물 2

HCID 164547Butenedioate

HCID 541067343-(5-Methyl-1-tritylimidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one

생성물 2

HCID 7232-Butenedioic acid

HCID 536495363-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one

출처 및 근거

ORD 기록: ord-3b044cf4dfc84b7c91c735d5a691b5c2
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

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