HRID2325344

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

2 次

HCID1117

Sulfate

O4S-2

HCID16272

Benzonitrile, 2-bromo-

C7H4BrN

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID61778

Bisulfate anion

HO4S-

HCID81531

Diisopropylethylamine

C8H19N

HCID95417

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

C17H14O

3 次

HCID59428356

未命名化合物

PRODUCTS

生成物

结构：COc1cc(Sc2ccccc2C#N)ccc1C1CCN(C(=O)OC(C)(C)C)C1

HCID59428429

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a2766cddca9145c0bc2d90a755986334
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[Br:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][cH:8][cH:9]1.[C:19]([CH3:20])([CH3:21])([CH3:22])[O:23][C:24](=[O:25])[N:26]1[CH2:27][CH:28]([c:31]2[c:32]([O:38][CH3:39])[cH:33][c:34]([SH:37])[cH:35][cH:36]2)[CH2:29][CH2:30]1.[CH2:53]1[O:54][CH2:55][CH2:56][O:57][CH2:58]1.[CH:10]([N:11]([CH2:12][CH3:13])[CH:14]([CH3:15])[CH3:16])([CH3:17])[CH3:18].[K+:45].[Na+:46].[Na+:47].[O-:48][S:49]([O-:50])(=[O:51])=[O:52].[O:61]=[C:62]([CH:63]=[CH:64][c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1)[CH:71]=[CH:72][c:73]1[cH:74][cH:75][cH:76][cH:77][cH:78]1.[O:79]=[C:80]([CH:81]=[CH:82][c:83]1[cH:84][cH:85][cH:86][cH:87][cH:88]1)[CH:89]=[CH:90][c:91]1[cH:92][cH:93][cH:94][cH:95][cH:96]1.[O:97]=[C:98]([CH:99]=[CH:100][c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[CH:107]=[CH:108][c:109]1[cH:110][cH:111][cH:112][cH:113][cH:114]1.[Pd:59].[Pd:60].[S:40](=[O:41])(=[O:42])([OH:43])[O-:44]>>[c:2]1([S:37][c:34]2[cH:33][c:32]([O:38][CH3:39])[c:31]([CH:28]3[CH2:27][N:26]([C:24]([O:23][C:19]([CH3:20])([CH3:21])[CH3:22])=[O:25])[CH2:30][CH2:29]3)[cH:36][cH:35]2)[c:3]([C:4]#[N:5])[cH:6][cH:7][cH:8][cH:9]1