HRID679529

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

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

HCID23218185

未命名化合物

HCID25307222

1-Bromo-2-fluoro-4-(methylsulfanyl)benzene

C7H6BrFS

PRODUCTS

生成物

结构：CCOC(=O)c1[nH]c2ccncc2c1Nc1ccc(SC)cc1F

HCID59596604

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7ec229e5a3ae44ac9fa85a7799fafdb2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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