HRID99917

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

3 次

HCID947

Nitrogen

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID2734648

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C11H16BNO2

结构：CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Br)nc3s2)cc1

HCID58015373

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(-c4ccncc4)nc3s2)cc1

HCID44546746

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a3351f2547b5408f9923b274fc8bbca7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([n:7]1)[s:8][c:9]([NH:11][C:12]([c:13]1[cH:14][cH:15][c:16]([C:19]([CH3:20])([CH3:21])[CH3:22])[cH:17][cH:18]1)=[O:23])[n:10]2.[C:39](=[O:40])([O-:41])[O-:42].[CH3:24][C:25]1([CH3:26])[C:27]([CH3:28])([CH3:29])[O:30][B:31]([c:32]2[cH:33][cH:34][n:35][cH:36][cH:37]2)[O:38]1.[N:61]#[N:62].[Na+:43].[Na+:44].[Na+:49].[O-:45][C:46]([OH:47])=[O:48].[O:50]1[CH2:51][CH2:52][O:53][CH2:54][CH2:55]1.[O:56]=[CH:57][N:58]([CH3:59])[CH3:60]>>[c:2]1(-[c:32]2[cH:33][cH:34][n:35][cH:36][cH:37]2)[cH:3][cH:4][c:5]2[c:6]([n:7]1)[s:8][c:9]([NH:11][C:12]([c:13]1[cH:14][cH:15][c:16]([C:19]([CH3:20])([CH3:21])[CH3:22])[cH:17][cH:18]1)=[O:23])[n:10]2