HRID93540

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID9708

3-Chloro-4-fluoroaniline

C6H5ClFN

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID95417

1,5-Diphenyl-1,4-pentadien-3-one

C17H14O

3 次

HCID104967

Cesium(1+)

Cs+

2 次

结构：CC(C)(C)OC(=O)N1CCc2c(sc3ncc(C#N)c(Cl)c23)C1

HCID58116935

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c23)C1

HCID58116801

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cb7360a3552b4dbdad742a44b94bb553
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:38](=[O:39])([O-:40])[O-:41].[CH2:100]1[O:101][CH2:102][CH2:103][CH2:104]1.[Cl:1][c:2]1[c:3]2[c:4]([n:5][cH:6][c:7]1[C:8]#[N:9])[s:10][c:11]1[c:16]2[CH2:15][CH2:14][N:13]([C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23])[CH2:12]1.[Cl:29][c:30]1[cH:31][c:32]([NH2:33])[cH:34][cH:35][c:36]1[F:37].[Cs+:42].[Cs+:43].[O:24]=[CH:25][N:26]([CH3:27])[CH3:28].[O:46]=[C:47]([CH:48]=[CH:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)[CH:56]=[CH:57][c:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1.[O:64]=[C:65]([CH:66]=[CH:67][c:68]1[cH:69][cH:70][cH:71][cH:72][cH:73]1)[CH:74]=[CH:75][c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1.[O:82]=[C:83]([CH:84]=[CH:85][c:86]1[cH:87][cH:88][cH:89][cH:90][cH:91]1)[CH:92]=[CH:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1.[Pd:44].[Pd:45]>>[c:2]1([NH:33][c:32]2[cH:31][c:30]([Cl:29])[c:36]([F:37])[cH:35][cH:34]2)[c:3]2[c:4]([n:5][cH:6][c:7]1[C:8]#[N:9])[s:10][c:11]1[c:16]2[CH2:15][CH2:14][N:13]([C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23])[CH2:12]1