HRID2329401

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID813

Potassium cation

K+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID28179

Fluoride

F-

HCID105144

Palladium(2+)

Pd+2

HCID2734326

4-Cyanophenylboronic acid

C7H6BNO2

结构：COc1nc(C)cnc1N(C(=O)OCC(C)C)S(=O)(=O)c1cccnc1Cl

HCID11015197

未命名化合物

PRODUCTS

生成物

结构：COc1nc(C)cnc1N(C(=O)OCC(C)C)S(=O)(=O)c1cccnc1-c1ccc(C#N)cc1

HCID21186221

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-674c8f7479a842eaacc96d31f4b28401
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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