HRID157538

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

结构：CC(C)OC(=O)NC1Cc2[nH]c3ccc(C#N)cc3c2C1

HCID66933210

未命名化合物

HCID66933309

3-Bromo-4-(chloromethyl)pyridine

C6H5BrClN

PRODUCTS

生成物

结构：CC(C)OC(=O)NC1Cc2c(n(Cc3ccncc3Br)c3ccc(C#N)cc23)C1

HCID66933640

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e1f2fce3fe8d4339ac5fbf3b61cca0f9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[Br:1][c:2]1[cH:3][n:4][cH:5][cH:6][c:7]1[CH2:8][Cl:9].[C:31](=[O:32])([O-:33])[O-:34].[CH3:37][N:38]([CH3:39])[CH:40]=[O:41].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH3:47].[CH:10]([CH3:11])([CH3:12])[O:13][C:14]([NH:15][CH:16]1[CH2:17][c:18]2[c:19]([nH:20][c:21]3[cH:22][cH:23][c:24]([C:27]#[N:28])[cH:25][c:26]23)[CH2:29]1)=[O:30].[Cl:48][CH2:49][Cl:50].[Cs+:35].[Cs+:36].[OH2:51]>>[Br:1][c:2]1[cH:3][n:4][cH:5][cH:6][c:7]1[CH2:8][n:20]1[c:19]2[c:18]([c:26]3[c:21]1[cH:22][cH:23][c:24]([C:27]#[N:28])[cH:25]3)[CH2:17][CH:16]([NH:15][C:14]([O:13][CH:10]([CH3:11])[CH3:12])=[O:30])[CH2:29]2