HRID1575334

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6344

Dichloromethane

CH2Cl2

结构：CC(SC(CO)CO)C(O)(Cn1cncn1)c1ccc(F)cc1F

HCID18766396

未命名化合物

HCID71359990

3-Fluoro-4-(5-oxopenta-1,3-dien-1-yl)benzonitrile

C12H8FNO

PRODUCTS

生成物

结构：CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F

HCID73887010

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-02ac6d2765224277bc4bcef614309ea7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[Cl:52][CH2:53][Cl:54].[F:13][c:14]1[cH:15][c:16]([C:17]#[N:18])[cH:19][cH:20][c:21]1[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=[O:27].[F:28][c:29]1[c:30]([C:36]([CH2:37][n:38]2[n:39][cH:40][n:41][cH:42]2)([CH:43]([CH3:44])[S:45][CH:46]([CH2:47][OH:48])[CH2:49][OH:50])[OH:51])[cH:31][cH:32][c:33]([F:35])[cH:34]1.[OH2:1].[c:2]1([CH3:3])[cH:4][cH:5][c:6]([S:7]([OH:8])(=[O:9])=[O:10])[cH:11][cH:12]1>>[F:13][c:14]1[cH:15][c:16]([C:17]#[N:18])[cH:19][cH:20][c:21]1[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]1[O:27][CH2:49][CH:46]([S:45][CH:43]([C:36]([c:30]2[c:29]([F:28])[cH:34][c:33]([F:35])[cH:32][cH:31]2)([CH2:37][n:38]2[n:39][cH:40][n:41][cH:42]2)[OH:51])[CH3:44])[CH2:47][O:48]1