HRID673746

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID104967

Cesium(1+)

Cs+

2 次

HCID2734326

4-Cyanophenylboronic acid

C7H6BNO2

结构：CC1CN(C(=O)OC(C)(C)C)CCN1c1nnc(Cl)c2ccccc12

HCID76610677

未命名化合物

PRODUCTS

生成物

结构：CC1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12

HCID76771364

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-60093994441c4dc486a939e608bb9d16
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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