HRID286040

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID1049

Pyridine

C5H5N

HCID2736707

Isoxazole-5-carbonyl chloride

C4H2ClNO2

结构：CC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(N)nc2N1c1cccc(C(F)(F)F)c1

HCID71231844

未命名化合物

PRODUCTS

生成物

结构：CC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(NC(=O)c3ccno3)nc2N1c1cccc(C(F)(F)F)c1

HCID75217977

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2e364397ddda474eb86c7652bc1c0add
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

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