HRID1152997

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7918

Acetic anhydride

C4H6O3

结构：N#CC(C(=O)Nc1cccc(N)c1)C(=O)c1nn(-c2ccccc2)c2c1Cc1ccccc1-2

HCID54268011

未命名化合物

PRODUCTS

生成物

结构：CC(=O)Nc1cccc(NC(=O)C(C#N)C(=O)c2nn(-c3ccccc3)c3c2Cc2ccccc2-3)c1

HCID54412720

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c087f91e49dc4f0fb643b9ec6372b483
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH3:34][C:35](=[O:36])[O:37][C:38](=[O:39])[CH3:40].[CH3:47][N:48]([CH3:49])[CH:50]=[O:51].[NH2:1][c:2]1[cH:3][c:4]([NH:8][C:9]([CH:10]([C:11](=[O:12])[c:13]2[c:14]3[c:15]([n:16](-[c:18]4[cH:19][cH:20][cH:21][cH:22][cH:23]4)[n:17]2)-[c:24]2[cH:25][cH:26][cH:27][cH:28][c:29]2[CH2:30]3)[C:31]#[N:32])=[O:33])[cH:5][cH:6][cH:7]1.[OH2:52].[cH:41]1[cH:42][cH:43][n:44][cH:45][cH:46]1>>[NH:1]([c:2]1[cH:3][c:4]([NH:8][C:9]([CH:10]([C:11](=[O:12])[c:13]2[c:14]3[c:15]([n:16](-[c:18]4[cH:19][cH:20][cH:21][cH:22][cH:23]4)[n:17]2)-[c:24]2[cH:25][cH:26][cH:27][cH:28][c:29]2[CH2:30]3)[C:31]#[N:32])=[O:33])[cH:5][cH:6][cH:7]1)[C:35]([CH3:34])=[O:36]