HRID1150694

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID16028

Tetrabutylammonium

C16H36N+

HCID19660

Carbonate

CO3-2

HCID2783149

4-(Bromomethyl)-3-fluorobenzonitrile

C8H5BrFN

结构：NC(=O)C(CCC(F)(F)F)NS(=O)(=O)c1ccc(Cl)cc1

HCID50941127

未命名化合物

PRODUCTS

生成物

结构：N#Cc1ccc(CN(C(CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1

HCID76446480

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a191b74c9f094ef7b0bbca92f2aacff1
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

[Br-:45].[Br:28][CH2:29][c:30]1[c:31]([F:38])[cH:32][c:33]([C:34]#[N:35])[cH:36][cH:37]1.[C:22](=[O:23])([O-:24])[O-:25].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH3:44].[CH3:46][CH2:47][CH2:48][CH2:49][N+:50]([CH2:51][CH2:52][CH2:53][CH3:54])([CH2:55][CH2:56][CH2:57][CH3:58])[CH2:59][CH2:60][CH2:61][CH3:62].[Cl:1][c:2]1[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[NH:11][CH:12]([C:13](=[O:14])[NH2:15])[CH2:16][CH2:17][C:18]([F:19])([F:20])[F:21])[cH:6][cH:7]1.[K+:26].[K+:27].[OH2:63]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[N:11]([CH:12]([C:13](=[O:14])[NH2:15])[CH2:16][CH2:17][C:18]([F:19])([F:20])[F:21])[CH2:29][c:30]2[c:31]([F:38])[cH:32][c:33]([C:34]#[N:35])[cH:36][cH:37]2)[cH:6][cH:7]1