HRID291737

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID813

Potassium cation

K+

HCID31275

1,4-Dioxane

C4H8O2

结构：COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(Cl)n2)cc1

HCID59548209

未命名化合物

HCID66600061

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)c4ccc(SC)cc4)cnc3F)n2)cc1

HCID66611267

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-aefbe31206ee4fbf830757bf31f597dd
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

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