HRID317191

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID946

Nitrite ion

NO2-

HCID962

Water

H2O

HCID1118

Sulfuric acid

H2O4S

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID70766

Isoquinol-5-ylamine

C9H8N2

HCID66844957

未命名化合物

PRODUCTS

生成物

结构：N#CC(=NNc1cccc2cnccc12)C(=O)CN1C(=O)c2ccccc2C1=O

HCID86601970

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fb859cdfbd9c43e4921183fa31d8ff77
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:38][C:39](=[O:40])[OH:41].[N:12]([O-:13])=[O:14].[NH2:1][c:2]1[c:3]2[cH:4][cH:5][n:6][cH:7][c:8]2[cH:9][cH:10][cH:11]1.[Na+:15].[O:16]=[C:17]1[N:18]([CH2:27][C:28]([CH2:29][C:30]#[N:31])=[O:32])[C:19](=[O:26])[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]21.[O:43]=[CH:44][N:45]([CH3:46])[CH3:47].[OH2:42].[S:33](=[O:34])(=[O:35])([OH:36])[OH:37]>>[NH:1]([c:2]1[c:3]2[cH:4][cH:5][n:6][cH:7][c:8]2[cH:9][cH:10][cH:11]1)[N:12]=[C:29]([C:28]([CH2:27][N:18]1[C:17](=[O:16])[c:25]2[c:20]([cH:21][cH:22][cH:23][cH:24]2)[C:19]1=[O:26])=[O:32])[C:30]#[N:31]