HRID2329777

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID105144

Palladium(2+)

Pd+2

HCID640968

3-chloroisoquinoline

C9H6ClN

HCID4574913

未命名化合物

HCID59636328

未命名化合物

PRODUCTS

生成物

结构：CC(CN(C)C)Oc1nc(Nc2cc3ccccc3cn2)cnc1C#N

HCID44182389

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4f045e8a28ee476e9ed27f5d36fc8ec0
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

[CH3:28][C:29]([CH3:30])([O-:31])[CH3:32].[CH3:34][c:35]1[cH:36][cH:37][cH:38][cH:39][cH:40]1.[Cl:1][c:2]1[n:3][cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11]1.[NH2:12][c:13]1[n:14][c:15]([O:21][CH:22]([CH2:23][N:24]([CH3:25])[CH3:26])[CH3:27])[c:16]([C:19]#[N:20])[n:17][cH:18]1.[Na+:33].[O-:47][C:48]([CH3:49])=[O:50].[O-:51][C:52]([CH3:53])=[O:54].[O:41]=[CH:42][N:43]([CH3:44])[CH3:45].[Pd+2:46]>>[c:2]1([NH:12][c:13]2[n:14][c:15]([O:21][CH:22]([CH2:23][N:24]([CH3:25])[CH3:26])[CH3:27])[c:16]([C:19]#[N:20])[n:17][cH:18]2)[n:3][cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11]1