HRID317657

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6328

Methyl iodide

CH3I

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

结构：CC(C)(C)CC1CN(C(=O)c2ccc(=O)[nH]c2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F

HCID67095582

未命名化合物

PRODUCTS

生成物

结构：Cn1cc(C(=O)N2CC(CC(C)(C)C)C(C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)ccc1=O

HCID67095583

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-989fa9052a0945bba8b169321d1025d6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:38](=[O:39])([O-:40])[O-:41].[CH3:51][CH2:52][O:53][C:54]([CH3:55])=[O:56].[Cl:1][c:2]1[c:3]([F:37])[c:4]([CH:8]2[N:9]([C:28](=[O:29])[c:30]3[cH:31][nH:32][c:33](=[O:36])[cH:34][cH:35]3)[CH2:10][CH:11]([CH2:23][C:24]([CH3:25])([CH3:26])[CH3:27])[C:12]2([C:13]#[N:14])[c:15]2[c:16]([F:22])[cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:5][cH:6][cH:7]1.[Cs+:42].[Cs+:43].[I:49][CH3:50].[O:44]=[CH:45][N:46]([CH3:47])[CH3:48]>>[Cl:1][c:2]1[c:3]([F:37])[c:4]([CH:8]2[N:9]([C:28](=[O:29])[c:30]3[cH:31][n:32]([CH3:38])[c:33](=[O:36])[cH:34][cH:35]3)[CH2:10][CH:11]([CH2:23][C:24]([CH3:25])([CH3:26])[CH3:27])[C:12]2([C:13]#[N:14])[c:15]2[c:16]([F:22])[cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:5][cH:6][cH:7]1