HRID1140550

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID20335

1,3-Dimethyl-1H-imidazol-3-ium

C5H9N2+

HCID166653

Hydride

H-

HCID7019414

1-methyl-1H-pyrazole-5-carbaldehyde

C5H6N2O

结构：NC(=O)C1(c2cccc(Sc3cnc(Cl)c(Cl)c3)c2)CCOCC1

HCID86634280

未命名化合物

PRODUCTS

生成物

结构：Cn1nccc1C(=O)c1ncc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1Cl

HCID57864138

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b389cf05196346068cc6d303e3e69f8c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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