HRID1573275

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID28123

Tetrahydroborate

H4B-

HCID79813

Benzaldehyde, 4-butoxy-

C11H14O2

HCID81531

Diisopropylethylamine

C8H19N

结构：NC(Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1

HCID53409001

未命名化合物

PRODUCTS

生成物

结构：CCCCOc1ccc(CNC(Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1

HCID67005374

1-(4-Benzylpiperazin-1-yl)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropan-1-one

C31H39N3O2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-68554a753b8b42b6bda64c553ebed7c4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[BH4-:48].[CH2:35]([CH2:36][CH2:37][CH3:38])[O:39][c:40]1[cH:41][cH:42][c:43]([CH:44]=[O:45])[cH:46][cH:47]1.[CH3:50][OH:51].[CH:26]([N:27]([CH2:28][CH3:29])[CH:30]([CH3:31])[CH3:32])([CH3:33])[CH3:34].[ClH:1].[NH2:2][CH:3]([C:4](=[O:5])[N:6]1[CH2:7][CH2:8][N:9]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:10][CH2:11]1)[CH2:19][c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1.[Na+:49].[OH2:52]>>[NH:2]([CH:3]([C:4](=[O:5])[N:6]1[CH2:7][CH2:8][N:9]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:10][CH2:11]1)[CH2:19][c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[CH2:44][c:43]1[cH:42][cH:41][c:40]([O:39][CH2:35][CH2:36][CH2:37][CH3:38])[cH:47][cH:46]1