HRID676466

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

HCID520516

1-Methyl-3-n-propyl-2-pyrazolin-5-one

C7H12N2O

HCID3741098

Quinoline, 4-chloro-, 1-oxide

C9H6ClNO

结构：CCCC1=NN(C)C(=O)C1=C1C=C(Cl)c2ccccc2N1

HCID178440344

未命名化合物

PRODUCTS

生成物

结构：CCCC1=NN(C)C(=O)C1=C1C=C(Sc2ccc(NC(C)=O)cc2)c2ccccc2N1

HCID178440346

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-897074f1de8a47c39a2d7ecbccaae9ec
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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