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Acetic Acid → 3-(2-Chloro-4-trifluoromethylphenyl)-7-hydroxy-4-(4-(2-pyrrolidin-1-YL-ethoxy)-benzyl)-chromen-2-one

HRID 178470
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HRID 178470 반응식
[BrH:51].[C:47]([OH:48])(=[O:49])[CH3:50].[Cl:1][c:2]1[c:3](-[c:12]2[c:13](=[O:39])[o:14][c:15]3[cH:16][c:17]([O:37][CH3:38])[cH:18][cH:19][c:20]3[c:21]2[CH2:22][c:23]2[cH:24][cH:25][c:26]([O:29][CH2:30][CH2:31][N:32]3[CH2:33][CH2:34][CH2:35][CH2:36]3)[cH:27][cH:28]2)[cH:4][cH:5][c:6]([C:8]([F:9])([F:10])[F:11])[cH:7]1.[Na+:44].[Na+:46].[O-:40][C:41]([OH:42])=[O:43].[OH-:45]>>[Cl:1][c:2]1[c:3](-[c:12]2[c:13](=[O:39])[o:14][c:15]3[cH:16][c:17]([OH:37])[cH:18][cH:19][c:20]3[c:21]2[CH2:22][c:23]2[cH:24][cH:25][c:26]([O:29][CH2:30][CH2:31][N:32]3[CH2:33][CH2:34][CH2:35][CH2:36]3)[cH:27][cH:28]2)[cH:4][cH:5][c:6]([C:8]([F:9])([F:10])[F:11])[cH:7]1
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참가 물질

7

반응물 6

HCID 176Acetic AcidHCID 260Hydrogen BromideHCID 769Bicarbonate IonHCID 923Sodium Ion2회HCID 961HydroxideHCID 120881873-(2-Chloro-4-trifluoromethylphenyl)-7-methoxy-4-(4-(2-pyrrolidin-1-yl-ethoxy)-benzyl)-chromen-2-one

생성물 1

HCID 10174950
3-(2-Chloro-4-trifluoromethylphenyl)-7-hydroxy-4-(4-(2-pyrrolidin-1-YL-ethoxy)-benzyl)-chromen-2-one

출처 및 근거

ORD 기록
ord-0f2ed54f744b47dcb37bb95cf0cbaea3
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI
10.1039/C8SC04228D

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