HRID89371

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID65578

Ethanedioyl dichloride

C2Cl2O2

HCID1810216

3-Isoxazolamine

C3H4N2O

结构：CCn1c(=O)c(-c2cc(C(=O)O)cc(F)c2C)nc2cnn(-c3ccc(F)cc3F)c21

HCID67199604

未命名化合物

PRODUCTS

生成物

结构：CCn1c(=O)c(-c2cc(C(=O)Nc3ccon3)cc(F)c2C)nc2cnn(-c3ccc(F)cc3F)c21

HCID67198141

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-621d7d59b0c04977a7562f450bd6c307
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

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