HRID689619

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID31275

1,4-Dioxane

C4H8O2

HCID67326

Benzenemethanamine, 4-fluoro-

C7H8FN

HCID3806114

未命名化合物

HCID16682925

Aluminum, trimethyl-

C3H9Al

结构：CCOC(=O)c1ccc2nc(NC3CCc4ccccc43)ccc2c1

HCID77530146

未命名化合物

PRODUCTS

生成物

结构：O=C(NCc1ccc(F)cc1)c1ccc2nc(NC3CCc4ccccc43)ccc2c1

HCID178522991

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7b7ec84916d14ab7b0c275803eae12db
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:39]([CH:40]([CH:41]([C:42]([O-:43])=[O:44])[OH:45])[OH:46])([O-:47])=[O:48].[CH2:14]([O:16][C:17](=[O:15])[c:19]1[cH:20][c:21]2[cH:22][cH:23][c:24]([NH:29][CH:30]3[CH2:31][CH2:32][c:33]4[cH:34][cH:35][cH:36][cH:37][c:38]43)[n:25][c:26]2[cH:27][cH:28]1)[CH3:18].[CH3:10][Al:11]([CH3:12])[CH3:13].[CH3:57][c:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1.[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][NH2:7])[cH:8][cH:9]1.[K+:49].[Na+:50].[O:51]1[CH2:52][CH2:53][O:54][CH2:55][CH2:56]1>>[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][NH:7][C:17](=[O:16])[c:19]2[cH:20][c:21]3[cH:22][cH:23][c:24]([NH:29][CH:30]4[CH2:31][CH2:32][c:33]5[cH:34][cH:35][cH:36][cH:37][c:38]54)[n:25][c:26]3[cH:27][cH:28]2)[cH:8][cH:9]1