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Bicarbonate Ion → 4-[2,6-dichloro-3-[N-methyl-N-[4-(methylcarbamoyl)cinnamoylglycyl]amino]benzyloxy]-1-ethoxycarbonylmethyl-2-ethyl-1H-benzimidazole

HRID 685991
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HRID 685991 반응식
[C:49](=[O:50])([O-:51])[O-:52].[C:55](=[O:56])([OH:57])[O-:58].[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]([CH2:17][CH3:18])[n:9][c:10]2[c:11]1[cH:12][cH:13][cH:14][c:15]2[OH:16].[CH3:60][N:61]([CH3:62])[CH:63]=[O:64].[Cl:19][c:20]1[c:21]([CH2:22][Br:23])[c:24]([Cl:48])[cH:25][cH:26][c:27]1[N:28]([C:29]([CH2:30][NH:31][C:32]([CH:33]=[CH:34][c:35]1[cH:36][cH:37][c:38]([C:41]([NH:42][CH3:43])=[O:44])[cH:39][cH:40]1)=[O:45])=[O:46])[CH3:47].[K+:53].[K+:54].[Na+:59]>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]([CH2:17][CH3:18])[n:9][c:10]2[c:11]1[cH:12][cH:13][cH:14][c:15]2[O:16][CH2:22][c:21]1[c:20]([Cl:19])[c:27]([N:28]([C:29]([CH2:30][NH:31][C:32]([CH:33]=[CH:34][c:35]2[cH:36][cH:37][c:38]([C:41]([NH:42][CH3:43])=[O:44])[cH:39][cH:40]2)=[O:45])=[O:46])[CH3:47])[cH:26][cH:25][c:24]1[Cl:48]
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8

반응물 7

HCID 769Bicarbonate IonHCID 813Potassium Cation2회HCID 923Sodium IonHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 212546631-ethoxycarbonylmethyl-2-ethyl-4-hydroxy-1H-benzimidazoleHCID 53805236
2,6-dichloro-3-[N-[4-(methylcarbamoyl)cinnamoylglycyl]-N-methylamino]benzyl bromide

생성물 1

HCID 536707184-[2,6-dichloro-3-[N-methyl-N-[4-(methylcarbamoyl)cinnamoylglycyl]amino]benzyloxy]-1-ethoxycarbonylmethyl-2-ethyl-1H-benzimidazole

출처 및 근거

ORD 기록
ord-a37b315e97d14fe69485fcb952b17f8b
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI
10.1039/C8SC04228D

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