HRID2336148

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID813

Potassium cation

K+

3 次

HCID947

Nitrogen

HCID1061

Phosphate

O4P-3

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID105144

Palladium(2+)

Pd+2

HCID2773539

2-(Methylsulfonyl)phenylboronic acid

C7H9BO4S

结构：CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(Br)cc1OCC2

HCID58204313

未命名化合物

PRODUCTS

生成物

结构：CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3ccccc3S(C)(=O)=O)cc1OCC2

HCID58204472

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f58a0aeab15d4130881001ab72a5c0ed
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7]([cH:11][c:12](-[c:14]3[n:15][cH:16][n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:13]1)[CH2:8][CH2:9][O:10]2.[C:55]([O-:56])(=[O:57])[CH3:58].[C:60]([O-:61])(=[O:62])[CH3:63].[CH2:52]([Cl:53])[Cl:54].[CH3:34][S:35](=[O:36])(=[O:37])[c:38]1[c:39]([B:44]([OH:45])[OH:46])[cH:40][cH:41][cH:42][cH:43]1.[CH3:47][N:48]([CH3:49])[CH:50]=[O:51].[K+:29].[K+:30].[K+:31].[N:32]#[N:33].[P:24]([O-:25])([O-:26])([O-:27])=[O:28].[Pd+2:59]>>[c:2]1(-[c:39]2[c:38]([S:35]([CH3:34])(=[O:36])=[O:37])[cH:43][cH:42][cH:41][cH:40]2)[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7]([cH:11][c:12](-[c:14]3[n:15][cH:16][n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:13]1)[CH2:8][CH2:9][O:10]2