HRID113855

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID7918

Acetic anhydride

C4H6O3

HCID70777

4'-Mercaptoacetanilide

C8H9NOS

HCID269244

5-Propyl-2,4-dihydro-3H-pyrazol-3-one

C6H10N2O

HCID69054858

未命名化合物

结构：CCCC1=NNC(=O)C1=C1C=C(Cl)c2cc(OC)ccc2N1

HCID178440356

未命名化合物

PRODUCTS

生成物

结构：CCCC1=NNC(=O)C1=C1C=C(Sc2ccc(NC(C)=O)cc2)c2cc(OC)ccc2N1

HCID178440365

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-526d7e9937f447b1bea446a0032a54f8
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

[C:46]([CH3:47])(=[O:48])[NH:49][c:50]1[cH:51][cH:52][c:53]([SH:56])[cH:54][cH:55]1.[CH2:1]([C:2]1=[N:7][NH:6][C:4](=[O:5])[CH2:3]1)[CH2:8][CH3:9].[CH3:57][C:58]([O:59][C:60](=[O:61])[CH3:62])=[O:63].[CH3:64][CH2:65][OH:66].[Cl:10][c:11]1[c:12]2[c:13]([cH:14][cH:15][c:16]([O:17][CH3:18])[cH:19]2)[n+:20]([O-:21])[cH:22][cH:23]1.[Cl:24][C:25]1=[CH:26][C:27](=[C:37]2[C:38]([CH2:43][CH2:44][CH3:45])=[N:39][NH:40][C:41]2=[O:42])[NH:28][c:29]2[cH:30][cH:31][c:32]([O:35][CH3:36])[cH:33][c:34]21>>[C:25]1([S:56][c:53]2[cH:52][cH:51][c:50]([NH:49][C:46]([CH3:47])=[O:48])[cH:55][cH:54]2)=[CH:26][C:27](=[C:37]2[C:38]([CH2:43][CH2:44][CH3:45])=[N:39][NH:40][C:41]2=[O:42])[NH:28][c:29]2[cH:30][cH:31][c:32]([O:35][CH3:36])[cH:33][c:34]21