HRID1125822

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID7854

Propionitrile

C3H5N

HCID8821

Ethyl acrylate

C5H8O2

HCID80271

Phosphine, tris(2-methylphenyl)-

C21H21P

HCID81531

Diisopropylethylamine

C8H19N

HCID105144

Palladium(2+)

Pd+2

结构：O=C(c1cccnc1Oc1cc(Cl)c(Br)cc1Cl)N1CCN(C2CC2)c2ccccc21

HCID59294468

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C=Cc1cc(Cl)c(Oc2ncccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl

HCID67368156

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-82bfa60f031546e3b2a77034a26e5764
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]([Cl:31])[c:5]([O:6][c:7]2[n:8][cH:9][cH:10][cH:11][c:12]2[C:13](=[O:14])[N:15]2[CH2:16][CH2:17][N:18]([CH:25]3[CH2:26][CH2:27]3)[c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]32)[cH:28][c:29]1[Cl:30].[C:41]([CH:42]=[CH2:43])(=[O:44])[O:45][CH2:46][CH3:47].[C:70](#[N:71])[CH2:72][CH3:73].[CH2:32]([N:33]([CH:34]([CH3:35])[CH3:36])[CH:37]([CH3:38])[CH3:39])[CH3:40].[O-:75][C:76]([CH3:77])=[O:78].[O-:79][C:80]([CH3:81])=[O:82].[Pd+2:74].[c:48]1([CH3:49])[cH:50][cH:51][cH:52][cH:53][c:54]1[P:55]([c:56]1[cH:57][cH:58][cH:59][cH:60][c:61]1[CH3:62])[c:63]1[cH:64][cH:65][cH:66][cH:67][c:68]1[CH3:69]>>[c:2]1([CH:43]=[CH:42][C:41](=[O:44])[O:45][CH2:46][CH3:47])[cH:3][c:4]([Cl:31])[c:5]([O:6][c:7]2[n:8][cH:9][cH:10][cH:11][c:12]2[C:13](=[O:14])[N:15]2[CH2:16][CH2:17][N:18]([CH:25]3[CH2:26][CH2:27]3)[c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]32)[cH:28][c:29]1[Cl:30]