HRID157892

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID813

Potassium cation

K+

HCID31275

1,4-Dioxane

C4H8O2

HCID61668

Boronic acid

H3BO2

HCID24901779

(5-Chloro-2-fluoropyridin-3-yl)boronic acid

C5H4BClFNO2

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

HCID59548209

未命名化合物

PRODUCTS

生成物

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

HCID66600504

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3be6523ada4e409e8effcae4fbe383e7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[BH:44]([OH:45])[OH:46].[CH3:40][C:41](=[O:42])[O-:43].[Cl-:47].[Cl:12][c:13]1[n:14][c:15]([N:20]([CH2:21][c:22]2[cH:23][cH:24][c:25]([O:28][CH3:29])[cH:26][cH:27]2)[CH2:30][c:31]2[cH:32][cH:33][c:34]([O:37][CH3:38])[cH:35][cH:36]2)[n:16][c:17]([CH3:19])[n:18]1.[Cl:1][c:2]1[cH:3][c:4]([B:9]([OH:10])[OH:11])[c:5]([F:8])[n:6][cH:7]1.[K+:39].[NH4+:48].[O:49]1[CH2:50][CH2:51][O:52][CH2:53][CH2:54]1>>[Cl:1][c:2]1[cH:3][c:4](-[c:13]2[n:14][c:15]([N:20]([CH2:21][c:22]3[cH:23][cH:24][c:25]([O:28][CH3:29])[cH:26][cH:27]3)[CH2:30][c:31]3[cH:32][cH:33][c:34]([O:37][CH3:38])[cH:35][cH:36]3)[n:16][c:17]([CH3:19])[n:18]2)[c:5]([F:8])[n:6][cH:7]1