HRID309892

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID712

Formaldehyde

CH2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

结构：O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1

HCID60795

Aripiprazole

C23H27Cl2N3O2

PRODUCTS

生成物

结构：O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1CO

HCID58096483

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1b31e5bd30434cb18bcef3bf298e39dd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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