HRID2124995

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

反应SMILES：COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)c2nc3ccc(N(C)C)cc3c(NCc3ccco3)c2C#N)cc1

HCID66850445

未命名化合物

PRODUCTS

产物

反应SMILES：COc1ccc(C(=O)Nc2nc3ccc(N(C)C)cc3c(NCc3ccco3)c2C#N)cc1

HCID66850395

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-a97aabb38f30462c8b43236b0a756fdf
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

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