HRID1211383

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6115

Aniline

C6H7N

HCID7239

1,2-Dichlorobenzene

C6H4Cl2

HCID8857

Ethyl acetate

C4H8O2

结构：O=[N+]([O-])c1ccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1

HCID178526538

未命名化合物

PRODUCTS

生成物

结构：O=[N+]([O-])c1ccc(-c2nc3c(Nc4ccccc4)c(Cl)cnc3[nH]2)cc1

HCID178526540

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-15f0ce83bcc04629b7bc8dc1a4ef9176
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

[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH3:45].[CH3:54][OH:55].[Cl:1][c:2]1[c:3]([Cl:20])[c:4]2[c:5]([n:6][cH:7]1)[nH:8][c:9](-[c:11]1[cH:12][cH:13][c:14]([N+:17](=[O:18])[O-:19])[cH:15][cH:16]1)[n:10]2.[Cl:46][c:47]1[cH:48][cH:49][cH:50][cH:51][c:52]1[Cl:53].[NH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1.[OH2:28].[c:29]1([CH3:30])[cH:31][cH:32][c:33]([S:34]([OH:35])(=[O:36])=[O:37])[cH:38][cH:39]1>>[Cl:1][c:2]1[c:3]([NH:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[c:4]2[c:5]([n:6][cH:7]1)[nH:8][c:9](-[c:11]1[cH:12][cH:13][c:14]([N+:17](=[O:18])[O-:19])[cH:15][cH:16]1)[n:10]2