HRID91753

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID6344

Dichloromethane

CH2Cl2

HCID6365

1,1-Dichloroethane

C2H4Cl2

HCID2724995

未命名化合物

结构：CC(C)(C)OC(=O)N1CCC(n2cc(C(N)=O)[nH]c2=O)CC1

HCID59006367

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCC(n2cc(C#N)[nH]c2=O)CC1

HCID59006363

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-88e5872cb45a40959d3025c743c4530d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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