HRID211031

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID7243

1,2-Phenylenediamine

C6H8N2

HCID105144

Palladium(2+)

Pd+2

HCID4574913

未命名化合物

结构：COC(C)(C)C1CCN(Cc2nc3c(N4CCOCC4)nc(Cl)nc3n2C)CC1

HCID59605726

未命名化合物

PRODUCTS

生成物

结构：COC(C)(C)C1CCN(Cc2nc3c(N4CCOCC4)nc(Nc4ccccc4N)nc3n2C)CC1

HCID59605541

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-22b6bd9aa2e44f058dcd5288d7090380
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:51]([O-:52])(=[O:53])[CH3:54].[C:56]([O-:57])(=[O:58])[CH3:59].[CH3:38][C:39]([CH3:40])([O-:41])[CH3:42].[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[Cl:1][c:2]1[n:3][c:4]([N:24]2[CH2:25][CH2:26][O:27][CH2:28][CH2:29]2)[c:5]2[n:6][c:7]([CH2:12][N:13]3[CH2:14][CH2:15][CH:16]([C:19]([CH3:20])([CH3:21])[O:22][CH3:23])[CH2:17][CH2:18]3)[n:8]([CH3:11])[c:9]2[n:10]1.[NH2:30][c:31]1[cH:32][cH:33][cH:34][cH:35][c:36]1[NH2:37].[Na+:43].[Pd+2:55]>>[c:2]1([NH:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[NH2:37])[n:3][c:4]([N:24]2[CH2:25][CH2:26][O:27][CH2:28][CH2:29]2)[c:5]2[n:6][c:7]([CH2:12][N:13]3[CH2:14][CH2:15][CH:16]([C:19]([CH3:20])([CH3:21])[O:22][CH3:23])[CH2:17][CH2:18]3)[n:8]([CH3:11])[c:9]2[n:10]1