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Sodium Ion → 7-Trifluoromethyl-1,2,3,5-tetrahydro-[4,1]benzothiazepine

HRID 186832
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HRID 186832 반응식
[AlH4-:44].[C:1]([O:2][CH3:3])(=[O:4])[CH2:5][SH:6].[F:16][C:17]([c:18]1[cH:19][cH:20][c:21]2[c:22]([cH:29]1)[CH2:23][S:24][CH2:25][C:26](=[O:28])[NH:27]2)([F:30])[F:31].[F:32][C:33]([F:34])([F:35])[c:36]1[cH:37][cH:38][c:39]([NH2:40])[cH:41][cH:42]1.[H-:7].[Li+:43].[Na+:8].[OH:9][C:10]([C:11]([F:12])([F:13])[F:14])=[O:15]>>[F:16][C:17]([c:18]1[cH:19][cH:20][c:21]2[c:22]([cH:29]1)[CH2:23][S:24][CH2:25][CH2:26][NH:27]2)([F:30])[F:31]
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 8

HCID 923Sodium IonHCID 6422Trifluoroacetic acidHCID 99644-(Trifluoromethyl)anilineHCID 10879Aluminate(1-), tetrahydro-, (T-4)-HCID 16907Methyl ThioglycolateHCID 28486Lithium CationHCID 166653HydrideHCID 221466117-trifluoromethyl-1,5-dihydro-3H-[4,1]benzothiazepine-2-one

출처 및 근거

ORD 기록
ord-521a6203096248afb7e5d896c0d4ae7f
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI
10.1039/C8SC04228D

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생성물 1

HCID 159658697-Trifluoromethyl-1,2,3,5-tetrahydro-[4,1]benzothiazepine