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Water → 1-[(4-Methoxyphenyl)methyl]-2-[(3-oxocyclohexen-1-yl)amino]-4,5,6,7-tetrahydroindole-3-carbonitrile

HRID 92703
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반응식

HRID 92703 반응식
[C:22]1(=[O:29])[CH2:23][C:24](=[O:28])[CH2:25][CH2:26][CH2:27]1.[CH3:42][c:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1.[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[NH2:1][c:2]1[n:3]([CH2:13][c:14]2[cH:15][cH:16][c:17]([O:20][CH3:21])[cH:18][cH:19]2)[c:4]2[c:9]([c:10]1[C:11]#[N:12])[CH2:8][CH2:7][CH2:6][CH2:5]2.[OH2:41].[c:30]1([CH3:31])[cH:32][cH:33][c:34]([S:35]([OH:36])(=[O:37])=[O:38])[cH:39][cH:40]1>>[NH:1]([c:2]1[n:3]([CH2:13][c:14]2[cH:15][cH:16][c:17]([O:20][CH3:21])[cH:18][cH:19]2)[c:4]2[c:9]([c:10]1[C:11]#[N:12])[CH2:8][CH2:7][CH2:6][CH2:5]2)[C:22]1=[CH:23][C:24](=[O:28])[CH2:25][CH2:26][CH2:27]1
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반응물 6

HCID 962WaterHCID 1140TolueneHCID 6101p-Toluenesulfonic acidHCID 8857Ethyl AcetateHCID 104341,3-CyclohexanedioneHCID 27640692-amino-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile

생성물 1

HCID 19915702
1-[(4-Methoxyphenyl)methyl]-2-[(3-oxocyclohexen-1-yl)amino]-4,5,6,7-tetrahydroindole-3-carbonitrile

출처 및 근거

ORD 기록
ord-43dfd4330a2440edbca5632357e4214a
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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