HRID199430

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID260

Hydrogen Bromide

BrH

HCID923

Sodium ion

Na+

3 次

HCID7909

4-Methyl-2-pentanone

C6H12O

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

HCID2737203

2-(Piperazin-1-yl)pyridine-3-carbonitrile

C10H12N4

HCID14211428

未命名化合物

PRODUCTS

生成物

结构：N#Cc1cccnc1N1CCN(CCCCc2ccc(-c3csc(N)n3)cc2)CC1

HCID14727032

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cb4263fbb24d45fda381cf6c9f83ac04
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

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