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Bicarbonate Ion → N-((5-chloro-2-cyano-3-fluorophenyl)(3-methoxyphenyl)methylene)-2-methylpropane-2-sulfinamide

HRID 86122
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HRID 86122 반응식
[CH2:33]1[O:34][CH2:35][CH2:36][CH2:37]1.[CH3:21][C:22]([CH3:23])([CH3:24])[S:25](=[O:26])[NH2:27].[CH3:41][CH2:42][O-:43].[CH3:45][CH2:46][O-:47].[CH3:48][CH2:49][O-:50].[CH3:51][CH2:52][O-:53].[Cl:1][c:2]1[cH:3][c:4]([F:20])[c:5]([C:6]#[N:7])[c:8]([C:10]([c:11]2[cH:12][c:13]([O:17][CH3:18])[cH:14][cH:15][cH:16]2)=[O:19])[cH:9]1.[Cl:38][CH2:39][Cl:40].[Na+:32].[O-:28][C:29]([OH:30])=[O:31].[Ti+4:44]>>[Cl:1][c:2]1[cH:3][c:4]([F:20])[c:5]([C:6]#[N:7])[c:8]([C:10]([c:11]2[cH:12][c:13]([O:17][CH3:18])[cH:14][cH:15][cH:16]2)=[N:27][S:25]([C:22]([CH3:21])([CH3:23])[CH3:24])=[O:26])[cH:9]1
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 8

HCID 769Bicarbonate IonHCID 923Sodium IonHCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 114942Titanium cation (4+)HCID 1194401-Hydroxyethyl radical4회HCID 3382465Tert-Butanesulfinamide
HCID 58579524
4-Chloro-2-fluoro-6-(3-methoxybenzoyl)benzonitrile

생성물 1

HCID 76821604N-((5-chloro-2-cyano-3-fluorophenyl)(3-methoxyphenyl)methylene)-2-methylpropane-2-sulfinamide

출처 및 근거

ORD 기록
ord-368acfddd99f4f459df98d2e9ba1c667
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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