HRID1208621

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

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID105144

Palladium(2+)

Pd+2

HCID4574913

未命名化合物

HCID13925294

5-Aminopyrazine-2-carbonitrile

C5H4N4

结构：CC(C)(C)OC(=O)N1CCCC(CNc2cc(Br)ncc2[N+](=O)[O-])C1

HCID59613413

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCCC(CNc2cc(Nc3cnc(C#N)cn3)ncc2[N+](=O)[O-])C1

HCID66745665

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b8508239c90c4918803941429a45c491
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br:16][c:17]1[n:18][cH:19][c:20]([N+:38](=[O:39])[O-:40])[c:21]([NH:23][CH2:24][CH:25]2[CH2:26][N:27]([C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[CH2:28][CH2:29][CH2:30]2)[cH:22]1.[CH3:10][C:11]([CH3:12])([O-:13])[CH3:14].[CH3:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1.[NH2:1][c:2]1[n:3][cH:4][c:5]([C:8]#[N:9])[n:6][cH:7]1.[Na+:15].[O-:54][C:55]([CH3:56])=[O:57].[O-:58][C:59]([CH3:60])=[O:61].[O:41]=[CH:42][N:43]([CH3:44])[CH3:45].[Pd+2:53]>>[NH:1]([c:2]1[n:3][cH:4][c:5]([C:8]#[N:9])[n:6][cH:7]1)[c:17]1[n:18][cH:19][c:20]([N+:38](=[O:39])[O-:40])[c:21]([NH:23][CH2:24][CH:25]2[CH2:26][N:27]([C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[CH2:28][CH2:29][CH2:30]2)[cH:22]1