HRID174716

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8058

n-Hexane

C6H14

HCID19660

Carbonate

CO3-2

HCID81531

Diisopropylethylamine

C8H19N

HCID457587

Benzenemethanamine, 3-bromo-

C7H8BrN

HCID10129898

未命名化合物

HCID10778872

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc2ncc(C#N)c(NCc3cccc(Br)c3)c2cc1OCC

HCID22466686

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8507d7c75f014e488abdc3b88d189db4
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

[Br:20][c:21]1[cH:22][c:23]([CH2:24][NH2:25])[cH:26][cH:27][cH:28]1.[C:44](=[O:45])([O-:46])[O-:47].[CH2:38]([O:39][CH:40]([OH:41])[CH3:42])[CH3:43].[CH3:51][CH2:52][CH2:53][CH2:54][CH2:55][CH3:56].[CH:29]([N:30]([CH:31]([CH3:32])[CH3:33])[CH2:34][CH3:35])([CH3:36])[CH3:37].[Cl:1][c:2]1[c:3]([C:18]#[N:19])[cH:4][n:5][c:6]2[cH:7][c:8]([O:15][CH2:16][CH3:17])[c:9]([O:12][CH2:13][CH3:14])[cH:10][c:11]12.[K+:48].[K+:49].[OH2:50]>>[c:2]1([NH:25][CH2:24][c:23]2[cH:22][c:21]([Br:20])[cH:28][cH:27][cH:26]2)[c:3]([C:18]#[N:19])[cH:4][n:5][c:6]2[cH:7][c:8]([O:15][CH2:16][CH3:17])[c:9]([O:12][CH2:13][CH3:14])[cH:10][c:11]12