HRID2125049

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：CC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(C(=O)O)ccc1-2

HCID58203711

未命名化合物

PRODUCTS

生成物

结构：CC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(C(=O)Nc3ccon3)ccc1-2

HCID58204025

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0590297400a34a3d95be0293f18b7bf5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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