HRID179800

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID13124118

tert-Butyl 2-bromobutanoate

C8H15BrO2

结构：CC(C)(C)OC(=O)n1c(=O)[nH]c2cc(C#N)ccc21

HCID24900958

1,1-Dimethylethyl 5-cyano-2,3-dihydro-2-oxo-1H-benzimidazole-1-carboxylate

C13H13N3O3

PRODUCTS

生成物

结构：CCC(C(=O)OC(C)(C)C)n1c(=O)n(C(=O)OC(C)(C)C)c2ccc(C#N)cc21

HCID66755153

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-19f9e5a33814420daf8f4ea674b2c42b
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:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[c:9](=[O:19])[nH:10][c:11]2[c:12]1[cH:13][cH:14][c:15]([C:17]#[N:18])[cH:16]2.[C:20]([CH3:21])([CH3:22])([CH3:23])[O:24][C:25]([CH:26]([CH2:27][CH3:28])[Br:29])=[O:30].[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH3:41].[O:31]=[CH:32][N:33]([CH3:34])[CH3:35]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[c:9](=[O:19])[n:10]([CH:26]([C:25]([O:24][C:20]([CH3:21])([CH3:22])[CH3:23])=[O:30])[CH2:27][CH3:28])[c:11]2[c:12]1[cH:13][cH:14][c:15]([C:17]#[N:18])[cH:16]2