查数据/反应详情

HRID157580

反应详情

EQUATION

反应方程式

HRID 157580 的结构方程式

REACTANTS

反应物

2

结构：NCCN1CCN(c2ccccc2)CC1

2-(4-phenylpiperazin-1-yl)ethanamine

C12H19N3

结构：CC(C)Cc1cc(C=O)n(C(C)(C)C)n1

未命名化合物

PRODUCTS

生成物

1

结构：CC(C)Cc1cc(CNCCN2CCN(c3ccccc3)CC2)n(C(C)(C)C)n1

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e6feb5689eb64f03a964b7cf70db3d7f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:16]([CH3:17])([CH3:18])([CH3:19])[n:20]1[n:21][c:22]([CH2:27][CH:28]([CH3:29])[CH3:30])[cH:23][c:24]1[CH:25]=[O:26].[c:1]1([N:7]2[CH2:8][CH2:9][N:10]([CH2:13][CH2:14][NH2:15])[CH2:11][CH2:12]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1([N:7]2[CH2:8][CH2:9][N:10]([CH2:13][CH2:14][NH:15][CH2:25][c:24]3[n:20]([C:16]([CH3:17])([CH3:18])[CH3:19])[n:21][c:22]([CH2:27][CH:28]([CH3:29])[CH3:30])[cH:23]3)[CH2:11][CH2:12]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1

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