HRID199295

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID24386

Thionyl chloride

Cl2OS

HCID81531

Diisopropylethylamine

C8H19N

HCID88358

Phosphonic acid, p-aminobenzyl-, diethyl ester

C11H18NO3P

HCID69205549

未命名化合物

PRODUCTS

生成物

结构：CCOP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(C)c2-c2ccc(F)cc2)cc1)OCC

HCID74322613

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-08f5ef7ef84849728aebc9a9b569f1cc
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH3:51][N:52]([CH3:53])[CH:54]=[O:55].[CH3:56][C:57]#[N:58].[CH:39]([N:40]([CH:41]([CH3:42])[CH3:43])[CH2:44][CH3:45])([CH3:46])[CH3:47].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[c:9]([CH:14]=[CH:15][C:16](=[O:17])[OH:18])[cH:10][n:11][n:12]2[CH3:13])[cH:6][cH:7]1.[NH2:23][c:24]1[cH:25][cH:26][c:27]([CH2:28][P:29]([O:30][CH2:31][CH3:32])([O:33][CH2:34][CH3:35])=[O:36])[cH:37][cH:38]1.[Na+:49].[OH-:48].[OH2:50].[S:19]([Cl:20])([Cl:21])=[O:22]>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[c:9]([CH:14]=[CH:15][C:16](=[O:18])[NH:23][c:24]3[cH:25][cH:26][c:27]([CH2:28][P:29]([O:30][CH2:31][CH3:32])([O:33][CH2:34][CH3:35])=[O:36])[cH:37][cH:38]3)[cH:10][n:11][n:12]2[CH3:13])[cH:6][cH:7]1