HRID180737

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

HCID712

Formaldehyde

CH2O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID4296

1-[3-(Trifluoromethyl)phenyl]-piperazine

C11H13F3N2

HCID6342

Acetonitrile

C2H3N

HCID456917

未命名化合物

PRODUCTS

生成物

结构：Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1

HCID3011390

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f55bbdc96ba940dc8f5ef1e72de45399
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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