HRID88146

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID31275

1,4-Dioxane

C4H8O2

HCID105144

Palladium(2+)

Pd+2

HCID2734379

Pyridine-4-boronic acid

C5H6BNO2

结构：O=C(Nc1ccc(-c2cnc3cc(Cl)ccn23)cc1)Nc1cccc(C(F)(F)F)c1

HCID68543228

未命名化合物

PRODUCTS

生成物

结构：O=C(Nc1ccc(-c2cnc3cc(-c4ccncc4)ccn23)cc1)Nc1cccc(C(F)(F)F)c1

HCID57863432

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5b7db3bbb56b41a7a73d82b4d915e792
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH2:57]1[O:58][CH2:59][CH2:60][O:61][CH2:62]1.[Cl:1][c:2]1[cH:3][c:4]2[n:5]([cH:6][cH:7]1)[c:8](-[c:11]1[cH:12][cH:13][c:14]([NH:17][C:18](=[O:19])[NH:20][c:21]3[cH:22][c:23]([C:27]([F:28])([F:29])[F:30])[cH:24][cH:25][cH:26]3)[cH:15][cH:16]1)[cH:9][n:10]2.[K+:45].[K+:46].[K+:47].[O-:49][C:50]([CH3:51])=[O:52].[O-:53][C:54]([CH3:55])=[O:56].[OH2:63].[P:40]([O-:41])([O-:42])([O-:43])=[O:44].[Pd+2:48].[n:31]1[cH:32][cH:33][c:34]([B:37]([OH:38])[OH:39])[cH:35][cH:36]1>>[c:2]1(-[c:34]2[cH:33][cH:32][n:31][cH:36][cH:35]2)[cH:3][c:4]2[n:5]([cH:6][cH:7]1)[c:8](-[c:11]1[cH:12][cH:13][c:14]([NH:17][C:18](=[O:19])[NH:20][c:21]3[cH:22][c:23]([C:27]([F:28])([F:29])[F:30])[cH:24][cH:25][cH:26]3)[cH:15][cH:16]1)[cH:9][n:10]2