HRID663503

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID1140

Toluene

C7H8

HCID8471

Triethylamine

C6H15N

HCID13033

3-Butenylbenzene

C10H12

HCID80271

Phosphine, tris(2-methylphenyl)-

C21H21P

HCID105144

Palladium(2+)

Pd+2

结构：CC(C)(C)OC(=O)c1ccc(Br)cc1[N+](=O)[O-]

HCID26369829

tert-Butyl 4-bromo-2-nitrobenzoate

C11H12BrNO4

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)c1ccc(C=CCCc2ccccc2)cc1[N+](=O)[O-]

HCID67344875

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8b7602ab754e45c885048a2dcb5b97b0
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:8][c:9]1[cH:10][c:11]([N+:22](=[O:23])[O-:24])[c:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20][cH:21]1.[C:57]([O-:58])(=[O:59])[CH3:60].[C:62]([O-:63])(=[O:64])[CH3:65].[CH3:1][c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1.[CH3:66][CH2:67][N:68]([CH2:69][CH3:70])[CH2:71][CH3:72].[Pd+2:61].[c:25]1([CH3:26])[cH:27][cH:28][cH:29][cH:30][c:31]1[P:32]([c:33]1[cH:34][cH:35][cH:36][cH:37][c:38]1[CH3:39])[c:40]1[cH:41][cH:42][cH:43][cH:44][c:45]1[CH3:46].[c:47]1([CH2:53][CH2:54][CH:55]=[CH2:56])[cH:48][cH:49][cH:50][cH:51][cH:52]1>>[c:9]1([CH:56]=[CH:55][CH2:54][CH2:53][c:47]2[cH:48][cH:49][cH:50][cH:51][cH:52]2)[cH:10][c:11]([N+:22](=[O:23])[O-:24])[c:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20][cH:21]1