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Bicarbonate Ion → 1-(2-(5-Amino-2-(4-methanesulfonyl-phenoxy)-4-nitro-phenyl)-pyrrolidin-1-yl)-2,2,2-trifluoro-ethanone

HRID 297442
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HRID 297442 반응식
[C:42](=[O:43])([OH:44])[O-:45].[K+:1].[NH2:13][c:14]1[cH:15][cH:16][c:17]([O:31][c:32]2[cH:33][cH:34][c:35]([S:38](=[O:39])(=[O:40])[CH3:41])[cH:36][cH:37]2)[c:18]([CH:20]2[N:21]([C:25]([C:26]([F:27])([F:28])[F:29])=[O:30])[CH2:22][CH2:23][CH2:24]2)[cH:19]1.[Na+:46].[O-:2][N+:3]([O-:4])=[O:5].[OH:6][C:7]([C:8]([F:9])([F:10])[F:11])=[O:12]>>[O-:2][N+:3](=[O:5])[c:15]1[c:14]([NH2:13])[cH:19][c:18]([CH:20]2[N:21]([C:25]([C:26]([F:27])([F:28])[F:29])=[O:30])[CH2:22][CH2:23][CH2:24]2)[c:17]([O:31][c:32]2[cH:33][cH:34][c:35]([S:38](=[O:39])(=[O:40])[CH3:41])[cH:36][cH:37]2)[cH:16]1
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반응물 6

HCID 769Bicarbonate IonHCID 813Potassium CationHCID 923Sodium IonHCID 943NitrateHCID 6422Trifluoroacetic acidHCID 231455381-(2-(5-Amino-2-(4-methanesulfonyl-phenoxy)-phenyl)-pyrrolidin-1-yl)-2,2,2-trifluoro-ethanone

생성물 1

HCID 23145147
1-(2-(5-Amino-2-(4-methanesulfonyl-phenoxy)-4-nitro-phenyl)-pyrrolidin-1-yl)-2,2,2-trifluoro-ethanone

출처 및 근거

ORD 기록
ord-17b50f433dc048bfa07ccbb29194b090
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI
10.1039/C8SC04228D

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