HRID87799

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID3283

Diethyl Ether

C4H10O

HCID12574

1-Iodo-3-nitrobenzene

C6H4INO2

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID80271

Phosphine, tris(2-methylphenyl)-

C21H21P

HCID95417

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

C17H14O

3 次

HCID143452

tert-Butyl piperazine-1-carboxylate

C9H18N2O2

HCID4574913

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1

HCID22330126

tert-Butyl 4-(3-nitrophenyl)piperazine-1-carboxylate

C15H21N3O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cea32058a07545ebabb654de5c73e4bb
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:11]([CH3:12])([CH3:13])([CH3:14])[O:15][C:16](=[O:17])[N:18]1[CH2:19][CH2:20][NH:21][CH2:22][CH2:23]1.[CH3:24][C:25]([CH3:26])([O-:27])[CH3:28].[CH3:58][CH2:59][O:60][CH2:61][CH3:62].[I:1][c:2]1[cH:3][c:4]([N+:8](=[O:9])[O-:10])[cH:5][cH:6][cH:7]1.[Na+:29].[O:101]=[C:102]([CH:103]=[CH:104][c:105]1[cH:106][cH:107][cH:108][cH:109][cH:110]1)[CH:111]=[CH:112][c:113]1[cH:114][cH:115][cH:116][cH:117][cH:118]1.[O:52]1[CH2:53][CH2:54][O:55][CH2:56][CH2:57]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:63].[Pd:64].[c:30]1([CH3:31])[cH:32][cH:33][cH:34][cH:35][c:36]1[P:37]([c:38]1[cH:39][cH:40][cH:41][cH:42][c:43]1[CH3:44])[c:45]1[cH:46][cH:47][cH:48][cH:49][c:50]1[CH3:51]>>[c:2]1([N:21]2[CH2:20][CH2:19][N:18]([C:16]([O:15][C:11]([CH3:12])([CH3:13])[CH3:14])=[O:17])[CH2:23][CH2:22]2)[cH:3][c:4]([N+:8](=[O:9])[O-:10])[cH:5][cH:6][cH:7]1