HRID1202972

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID259

Bromide

Br-

HCID312

Chloride

Cl-

HCID3283

Diethyl Ether

C4H10O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

结构：CCCCc1nc(C#N)c(C#N)n1C(c1ccccc1)(c1ccccc1)c1ccccc1

HCID19036138

未命名化合物

HCID178461628

未命名化合物

PRODUCTS

生成物

结构：CCCCc1nc(C(=O)CC)c(C#N)n1C(c1ccccc1)(c1ccccc1)c1ccccc1

HCID19036190

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1c8be724da7f46fc9be10aeb3f60d199
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br-:1].[CH2:2]([CH3:3])[Mg+:4].[CH2:5]([CH2:6][CH2:7][CH3:8])[c:9]1[n:10]([C:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)([c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[c:11]([C:16]#[N:17])[c:12]([C:14]#[N:15])[n:13]1.[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH3:44].[CH3:45][CH2:46][O:47][CH2:48][CH3:49].[Cl-:37].[NH4+:38].[O:50]1[CH2:51][CH2:52][CH2:53][CH2:54]1>>[CH2:2]([CH3:3])[C:14]([c:12]1[c:11]([C:16]#[N:17])[n:10]([C:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)([c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[c:9]([CH2:5][CH2:6][CH2:7][CH3:8])[n:13]1)=[O:41]