HRID321004

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID297

Methane

CH4

HCID813

Potassium cation

K+

2 次

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

HCID19660

Carbonate

CO3-2

HCID24648

Sulfuryl chloride

Cl2O2S

HCID30165

Iodide ion

I-

HCID895027

1-[2-(4-fluorophenoxy)ethyl]piperazine

C12H17FN2O

HCID22393635

未命名化合物

PRODUCTS

生成物

结构：CC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(C#N)s1

HCID22393568

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6a11d592eb914b74bf6c4eee14ed3ffa
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:1](#[N:2])[C:3]([CH2:4][CH2:5][CH2:6][OH:7])([CH:8]([CH3:9])[CH3:10])[c:11]1[cH:12][cH:13][c:14]([C:16]#[N:17])[s:15]1.[C:26](=[O:27])([O-:28])[O-:29].[CH3:48][C:49]#[N:50].[CH3:51][N:52]([CH3:53])[CH:54]=[O:55].[CH3:56][CH2:57][N:58]([CH2:59][CH3:60])[CH2:61][CH3:62].[CH4:23].[F:32][c:33]1[cH:34][cH:35][c:36]([O:37][CH2:38][CH2:39][N:40]2[CH2:41][CH2:42][NH:43][CH2:44][CH2:45]2)[cH:46][cH:47]1.[I-:25].[K+:30].[K+:31].[Na+:24].[S:18]([Cl:19])([Cl:20])(=[O:21])=[O:22]>>[C:1](#[N:2])[C:3]([CH2:4][CH2:5][CH2:6][N:43]1[CH2:42][CH2:41][N:40]([CH2:39][CH2:38][O:37][c:36]2[cH:35][cH:34][c:33]([F:32])[cH:47][cH:46]2)[CH2:45][CH2:44]1)([CH:8]([CH3:9])[CH3:10])[c:11]1[cH:12][cH:13][c:14]([C:16]#[N:17])[s:15]1