HRID301151

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID78013

Piperazine, 1-isopropyl-

C7H16N2

HCID95417

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

C17H14O

3 次

HCID104967

Cesium(1+)

Cs+

2 次

HCID22347312

1-Bromo-2-fluoro-5-methoxy-4-nitrobenzene

C7H5BrFNO3

PRODUCTS

生成物

结构：COc1cc(N2CCN(C(C)C)CC2)c(F)cc1[N+](=O)[O-]

HCID59442011

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e05b4774e92d466cb15891e3097711ac
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:23](=[O:24])([O-:25])[O-:26].[CH3:14][CH:15]([CH3:16])[N:17]1[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]1.[CH3:1][O:2][c:3]1[c:4]([N+:11](=[O:12])[O-:13])[cH:5][c:6]([F:10])[c:7]([Br:9])[cH:8]1.[CH3:29][CH2:30][O:31][C:32](=[O:33])[CH3:34].[Cs+:27].[Cs+:28].[O:35]1[CH2:36][CH2:37][O:38][CH2:39][CH2:40]1.[O:43]=[C:44]([CH:45]=[CH:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1)[CH:53]=[CH:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[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.[OH2:97].[Pd:41].[Pd:42]>>[CH3:1][O:2][c:3]1[c:4]([N+:11](=[O:12])[O-:13])[cH:5][c:6]([F:10])[c:7]([N:20]2[CH2:19][CH2:18][N:17]([CH:15]([CH3:14])[CH3:16])[CH2:22][CH2:21]2)[cH:8]1