HRID101876

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID13529

2H-Perfluoro-2-propanol

C3H2F6O

结构：CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C#N)c4n3)c2)CC1

HCID59541068

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C#N)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCNCC4)c3)nc12

HCID59540996

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-54528a908d0a4a658bb95ac6017da086
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:1]([O:2][C:3](=[O:4])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[cH:15][c:16](-[c:20]3[n:21][c:22]4[c:23]([n:24][cH:25]3)[nH:26][cH:27][c:28]4[C:29]([C:30]([CH3:31])([CH3:32])[C:33]#[N:34])=[O:35])[cH:17][cH:18][cH:19]2)[CH2:12][CH2:13]1)([CH3:5])([CH3:6])[CH3:7].[F:36][C:37]([F:38])([F:39])[CH:40]([OH:41])[C:42]([F:43])([F:44])[F:45]>>[NH:8]1[CH2:9][CH2:10][N:11]([c:14]2[cH:15][c:16](-[c:20]3[n:21][c:22]4[c:23]([n:24][cH:25]3)[nH:26][cH:27][c:28]4[C:29]([C:30]([CH3:31])([CH3:32])[C:33]#[N:34])=[O:35])[cH:17][cH:18][cH:19]2)[CH2:12][CH2:13]1