Bicarbonate Ion → Ethyl 2-butyl-3-[[4-[3-(dimethylaminomethylideneamino)sulfonylphenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate

HRID 315030

反応式

HRID 315030 の反応式
[CH2:23]([CH2:24][CH2:25][CH3:26])[c:27]1[n:28][c:29]([S:37][CH3:38])[c:30]([C:32](=[O:33])[O:34][CH2:35][CH3:36])[nH:31]1.[CH3:1][N:2]([CH3:3])[CH:4]=[N:5][S:6](=[O:7])(=[O:8])[c:9]1[cH:10][c:11](-[c:15]2[cH:16][cH:17][c:18]([CH2:21][Br:22])[cH:19][cH:20]2)[cH:12][cH:13][cH:14]1.[K+:39].[K+:40].[Na+:49].[O-:41][C:42]([O-:43])=[O:44].[O-:45][C:46]([OH:47])=[O:48].[O:50]=[CH:51][N:52]([CH3:53])[CH3:54].[OH2:55]>>[CH3:1][N:2]([CH3:3])[CH:4]=[N:5][S:6](=[O:7])(=[O:8])[c:9]1[cH:10][c:11](-[c:15]2[cH:16][cH:17][c:18]([CH2:21][n:31]3[c:27]([CH2:23][CH2:24][CH2:25][CH3:26])[n:28][c:29]([S:37][CH3:38])[c:30]3[C:32](=[O:33])[O:34][CH2:35][CH3:36])[cH:19][cH:20]2)[cH:12][cH:13][cH:14]1

参加物

9

反応物 8

HCID 769Bicarbonate IonHCID 813Potassium Cation2 回HCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 9859628Ethyl 2-butyl-5-methylsulfanyl-3H-imidazole-4-carboxylateHCID 70143939N'-[3-[4-(bromomethyl)phenyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide

生成物 1

HCID 70143920Ethyl 2-butyl-3-[[4-[3-(dimethylaminomethylideneamino)sulfonylphenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate

出典と根拠

ORDレコード
ord-ab1261066a884eb5b003fc45f8dcc82b
出典データセット
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

関連ノート

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