HRID1139725

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID241

Benzene

C6H6

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID16682925

Aluminum, trimethyl-

C3H9Al

结构：CCOC(=O)C(C)(C)c1nc2c(C#N)c(C)c(-c3ccccc3)c(F)c2o1

HCID68586363

未命名化合物

PRODUCTS

生成物

结构：Cc1c(-c2ccccc2)c(F)c2oc(C(C)(C)C(N)=O)nc2c1C#N

HCID68585344

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2f15328d5ba147b9ac3e82992fbfb5a1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:7](#[N:8])[c:9]1[c:10]([CH3:33])[c:11](-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[c:12]([F:26])[c:13]2[c:14]1[n:15][c:16]([C:18]([C:19]([O:21][CH2:20][CH3:22])=[O:23])([CH3:24])[CH3:25])[o:17]2.[CH3:3][Al:4]([CH3:5])[CH3:6].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH3:47].[CH3:48][CH2:49][CH2:50][CH2:51][CH2:52][CH3:53].[Cl-:1].[NH4+:2].[Na+:35].[OH-:34].[cH:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1>>[NH2:2][C:19]([C:18]([c:16]1[n:15][c:14]2[c:9]([C:7]#[N:8])[c:10]([CH3:33])[c:11](-[c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[c:12]([F:26])[c:13]2[o:17]1)([CH3:24])[CH3:25])=[O:21]