HRID1240694

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID104967

Cesium(1+)

Cs+

2 次

HCID66743510

未命名化合物

结构：CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc(Cl)nc(N)n2)cc1)C(=O)O

HCID74404114

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc(OC(c3ccccc3-c3ccc(C#N)nc3)C(F)(F)F)nc(N)n2)cc1)C(=O)O

HCID66743500

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f0b33c5a96ea427da4ef5c416bdd3515
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

[C:48](=[O:49])([O-:50])[O-:51].[CH2:56]1[O:57][CH2:58][CH2:59][O:60][CH2:61]1.[ClH:54].[Cs+:52].[Cs+:53].[F:1][C:2]([CH:3]([OH:4])[c:5]1[c:6](-[c:11]2[cH:12][cH:13][c:14]([C:17]#[N:18])[n:15][cH:16]2)[cH:7][cH:8][cH:9][cH:10]1)([F:19])[F:20].[NH2:21][c:22]1[n:23][c:24]([Cl:47])[cH:25][c:26](-[c:28]2[cH:29][cH:30][c:31]([CH2:34][CH:35]([C:36](=[O:37])[OH:38])[NH:39][C:40](=[O:41])[O:42][C:43]([CH3:44])([CH3:45])[CH3:46])[cH:32][cH:33]2)[n:27]1.[OH2:55]>>[F:1][C:2]([CH:3]([O:4][c:24]1[n:23][c:22]([NH2:21])[n:27][c:26](-[c:28]2[cH:29][cH:30][c:31]([CH2:34][CH:35]([C:36](=[O:37])[OH:38])[NH:39][C:40](=[O:41])[O:42][C:43]([CH3:44])([CH3:45])[CH3:46])[cH:32][cH:33]2)[cH:25]1)[c:5]1[c:6](-[c:11]2[cH:12][cH:13][c:14]([C:17]#[N:18])[n:15][cH:16]2)[cH:7][cH:8][cH:9][cH:10]1)([F:19])[F:20]