HRID154048

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID2734390

3,4,5-Trimethoxyphenylboronic acid

C9H13BO5

结构：CC(C)(CCCC#N)C(=O)c1c[nH]c2ncc(Br)nc12

HCID59540767

未命名化合物

PRODUCTS

生成物

结构：COc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)CCCC#N)c3n2)cc(OC)c1OC

HCID59540739

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-31f6990518e94d99b7e5d40756a9eb33
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[n:3][c:4]2[c:5]([n:6][cH:7]1)[nH:8][cH:9][c:10]2[C:11]([C:12]([CH2:13][CH2:14][CH2:15][C:16]#[N:17])([CH3:18])[CH3:19])=[O:20].[C:36](=[O:37])([O-:38])[O-:39].[CH2:42]1[O:43][CH2:44][CH2:45][O:46][CH2:47]1.[CH3:21][O:22][c:23]1[cH:24][c:25]([B:33]([OH:34])[OH:35])[cH:26][c:27]([O:31][CH3:32])[c:28]1[O:29][CH3:30].[K+:40].[K+:41].[OH2:48]>>[c:2]1(-[c:25]2[cH:24][c:23]([O:22][CH3:21])[c:28]([O:29][CH3:30])[c:27]([O:31][CH3:32])[cH:26]2)[n:3][c:4]2[c:5]([n:6][cH:7]1)[nH:8][cH:9][c:10]2[C:11]([C:12]([CH2:13][CH2:14][CH2:15][C:16]#[N:17])([CH3:18])[CH3:19])=[O:20]