HRID162101

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID1140

Toluene

C7H8

HCID7863

Acetaldehyde oxime

C2H5NO

HCID11776

Triphenylphosphine

C18H15P

HCID105144

Palladium(2+)

Pd+2

结构：CC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1

HCID66607478

未命名化合物

PRODUCTS

生成物

结构：CC(Nc1nc(N)ncc1C(N)=O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1

HCID66607087

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-de048d3d47b34e958ddb2ed634e1f74c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:66]([O-:67])(=[O:68])[CH3:69].[C:71]([O-:72])(=[O:73])[CH3:74].[CH3:59][c:60]1[cH:61][cH:62][cH:63][cH:64][cH:65]1.[CH:36](=[N:37][OH:39])[CH3:38].[NH2:1][c:2]1[n:3][cH:4][c:5]([C:34]#[N:35])[c:6]([NH:8][CH:9]([CH3:10])[c:11]2[n:12](-[c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[c:13](=[O:27])[c:14]3[c:15](-[c:21]4[cH:22][n:23][n:24]([CH3:26])[cH:25]4)[cH:16][cH:17][cH:18][c:19]3[cH:20]2)[n:7]1.[Pd+2:70].[c:40]1([P:41]([c:42]2[cH:43][cH:44][cH:45][cH:46][cH:47]2)[c:48]2[cH:49][cH:50][cH:51][cH:52][cH:53]2)[cH:54][cH:55][cH:56][cH:57][cH:58]1>>[NH2:1][c:2]1[n:3][cH:4][c:5]([C:34]([NH2:35])=[O:39])[c:6]([NH:8][CH:9]([CH3:10])[c:11]2[n:12](-[c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[c:13](=[O:27])[c:14]3[c:15](-[c:21]4[cH:22][n:23][n:24]([CH3:26])[cH:25]4)[cH:16][cH:17][cH:18][c:19]3[cH:20]2)[n:7]1