HRID117868

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

2 次

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID3301

Ethylenediamine

C2H8N2

HCID104748

Sulfurous acid, ion(1-)

HO3S-

HCID721837

5-[3-(trifluoromethyl)phenyl]-2-furaldehyde

C12H7F3O2

HCID4594337

未命名化合物

PRODUCTS

生成物

结构：O=C(O)c1ccccc1NN1C(=O)C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S

HCID86644302

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fc3a082ba74e4ee3b547eb2b2a9e817a
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:35]([OH:36])(=[O:37])[CH3:38].[C:39]([OH:40])(=[O:41])[CH3:42].[CH2:43]([NH2:44])[CH2:45][NH2:46].[CH3:52][OH:53].[F:18][C:19]([c:20]1[cH:21][c:22](-[c:26]2[cH:27][cH:28][c:29]([CH:31]=[O:32])[o:30]2)[cH:23][cH:24][cH:25]1)([F:33])[F:34].[Na+:47].[O:1]=[C:2]1[N:3]([NH:8][c:9]2[c:10]([C:11](=[O:12])[OH:13])[cH:14][cH:15][cH:16][cH:17]2)[C:4](=[S:7])[S:5][CH2:6]1.[OH:48][S:49](=[O:50])[O-:51]>>[O:1]=[C:2]1[N:3]([NH:8][c:9]2[c:10]([C:11](=[O:12])[OH:13])[cH:14][cH:15][cH:16][cH:17]2)[C:4](=[S:7])[S:5][C:6]1=[CH:31][c:29]1[cH:28][cH:27][c:26](-[c:22]2[cH:21][c:20]([C:19]([F:18])([F:33])[F:34])[cH:25][cH:24][cH:23]2)[o:30]1