HRID178226

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

2 次

HCID946

Nitrite ion

NO2-

HCID962

Water

H2O

HCID23112

Carbamic acid, cyanoacetyl-, ethyl ester

C6H8N2O3

结构：CC(C)c1cc(Oc2c(Cl)cc(N)cc2Cl)nn(C)c1=O

HCID59834445

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1

HCID72574122

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-22248eb21c804a908df9976537609630
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

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