HRID2162747

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

2 次

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID67699

1-Bromo-3-fluoropropane

C3H6BrF

结构：COCCC1CN(C2=Nc3ccccc3Nc3sc(C(F)(F)F)nc32)CCN1

HCID136384216

未命名化合物

PRODUCTS

生成物

结构：COCCC1CN(C2=Nc3ccccc3Nc3sc(C(F)(F)F)nc32)CCN1CCCF

HCID136384319

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-556aa44f9d664f79bdbd7acc4da8dede
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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