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Bicarbonate Ion → 1-(4-chlorobutyl)-9-(3-chloro-4-fluoroanilino)-2,3-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-8-carbonitrile

HRID 105042
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반응식

HRID 105042 반응식
[BH4-:32].[C:34](=[O:35])([OH:36])[O-:37].[CH3:39][N:40]([CH3:41])[CH:42]=[O:43].[Cl:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[c:7]([C:20]#[N:21])[cH:8][n:9][c:10]3[cH:11][c:12]4[c:13]([cH:14][c:15]23)[NH:16][CH2:17][CH2:18][O:19]4)[cH:22][cH:23][c:24]1[F:25].[Cl:26][CH2:27][CH2:28][CH2:29][CH:30]=[O:31].[Na+:33].[Na+:38].[OH:44][C:45]([C:46]([F:47])([F:48])[F:49])=[O:50]>>[Cl:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[c:7]([C:20]#[N:21])[cH:8][n:9][c:10]3[cH:11][c:12]4[c:13]([cH:14][c:15]23)[N:16]([CH2:30][CH2:29][CH2:28][CH2:27][Cl:26])[CH2:17][CH2:18][O:19]4)[cH:22][cH:23][c:24]1[F:25]
참가 물질출처 및 근거반응 노트

참가 물질

8

반응물 7

HCID 769Bicarbonate IonHCID 923Sodium Ion2회HCID 6228DimethylformamideHCID 6422Trifluoroacetic acidHCID 28123BorohydrideHCID 2422004-ChlorobutanalHCID 99685229-(3-Chloro-4-fluoroanilino)-2,3-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-8-carbonitrile

생성물 1

HCID 102255121-(4-chlorobutyl)-9-(3-chloro-4-fluoroanilino)-2,3-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-8-carbonitrile

출처 및 근거

ORD 기록
ord-acbda81c69014d7a82405270b1e85318
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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