HRID2127277

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID887

Methanol

CH4O

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID15458

tert-Butyl acrylate

C7H12O2

HCID105144

Palladium(2+)

Pd+2

结构：CCCOc1ccc(Br)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1

HCID136151589

未命名化合物

PRODUCTS

生成物

结构：CCCOc1ccc(C=CC(=O)OC(C)(C)C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1

HCID136110822

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-61adaa862daa47f8879414f6a935d40b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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