HRID1208659

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID1049

Pyridine

C5H5N

HCID69703

Acetyl chloride, phenoxy-

C8H7ClO2

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)COc3ccccc3)nc2N1c1cccc(C(F)(F)F)c1

HCID77155300

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6873525f3cc049aea68ec72de2f9fcf3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

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.[O:33]([c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1)[CH2:40][C:41](=[O:42])[Cl:43].[cH:44]1[cH:45][cH:46][n:47][cH:48][cH:49]1>>[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:41]([CH2:40][O:33][c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1)=[O:42]