HRID672749

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID105144

Palladium(2+)

Pd+2

HCID2758519

3-(Dimethylamino)pyrrolidine

C6H14N2

HCID4574913

未命名化合物

结构：Cc1c(-c2cccc([N+](=O)[O-])c2)c(Br)c2oc(C(C)(C)C)nc2c1C#N

HCID68585124

未命名化合物

PRODUCTS

生成物

结构：Cc1c(-c2cccc([N+](=O)[O-])c2)c(N2CCC(N(C)C)C2)c2oc(C(C)(C)C)nc2c1C#N

HCID77526339

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-646790c09aa943c49a2a164cd34fc591
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:1][c:2]1[c:3](-[c:18]2[cH:19][c:20]([N+:24](=[O:25])[O-:26])[cH:21][cH:22][cH:23]2)[c:4]([CH3:17])[c:5]([C:15]#[N:16])[c:6]2[n:7][c:8]([C:11]([CH3:12])([CH3:13])[CH3:14])[o:9][c:10]12.[C:42](=[O:43])([OH:44])[O-:45].[CH3:27][N:28]([CH:29]1[CH2:30][NH:31][CH2:32][CH2:33]1)[CH3:34].[CH3:35][C:36]([CH3:37])([O-:38])[CH3:39].[CH3:47][c:48]1[cH:49][cH:50][cH:51][cH:52][cH:53]1.[Na+:40].[Na+:46].[O-:55][C:56]([CH3:57])=[O:58].[O-:59][C:60]([CH3:61])=[O:62].[OH2:41].[Pd+2:54]>>[c:2]1([N:31]2[CH2:30][CH:29]([N:28]([CH3:27])[CH3:34])[CH2:33][CH2:32]2)[c:3](-[c:18]2[cH:19][c:20]([N+:24](=[O:25])[O-:26])[cH:21][cH:22][cH:23]2)[c:4]([CH3:17])[c:5]([C:15]#[N:16])[c:6]2[n:7][c:8]([C:11]([CH3:12])([CH3:13])[CH3:14])[o:9][c:10]12