HRID212941

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID104967

Cesium(1+)

Cs+

2 次

HCID3698726

4-Isopropoxyphenylboronic acid

C9H13BO3

结构：CCOc1nc(C)c(Br)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1

HCID57460099

未命名化合物

PRODUCTS

生成物

结构：CCOc1nc(C)c(-c2ccc(OC(C)C)cc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1

HCID57460423

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-36d83279c0e74c73a76557bfe2478d2f
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

[Br:1][c:2]1[c:3]([CH3:27])[n:4][c:5]([O:24][CH2:25][CH3:26])[n:6]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:16]3[c:17]([C:22]#[N:23])[cH:18][cH:19][cH:20][cH:21]3)[cH:14][cH:15]2)[c:7]1=[O:8].[C:41](=[O:42])([O-:43])[O-:44].[CH2:47]1[O:48][CH2:49][CH2:50][O:51][CH2:52]1.[CH3:53][CH2:54][O:55][C:56](=[O:57])[CH3:58].[CH:28]([CH3:29])([CH3:30])[O:31][c:32]1[cH:33][cH:34][c:35]([B:38]([OH:39])[OH:40])[cH:36][cH:37]1.[Cs+:45].[Cs+:46]>>[c:2]1(-[c:35]2[cH:34][cH:33][c:32]([O:31][CH:28]([CH3:29])[CH3:30])[cH:37][cH:36]2)[c:3]([CH3:27])[n:4][c:5]([O:24][CH2:25][CH3:26])[n:6]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:16]3[c:17]([C:22]#[N:23])[cH:18][cH:19][cH:20][cH:21]3)[cH:14][cH:15]2)[c:7]1=[O:8]