HRID1207339

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID1049

Pyridine

C5H5N

HCID8857

Ethyl acetate

C4H8O2

HCID62493

2,2-Dimethylpropanoyl chloride

C5H9ClO

结构：CN(C)C1CCN(c2cc(N)c(C#N)cc2-c2ccccc2)C1

HCID77526698

未命名化合物

PRODUCTS

生成物

结构：CN(C)C1CCN(c2cc(NC(=O)C(C)(C)C)c(C#N)cc2-c2ccccc2)C1

HCID77526405

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5a2da2bd9de7484385fe234dd9bf6c32
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

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