HRID2349982

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

3 次

HCID8857

Ethyl acetate

C4H8O2

HCID31275

1,4-Dioxane

C4H8O2

结构：O=[N+]([O-])c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br

HCID86652389

未命名化合物

PRODUCTS

生成物

结构：Nc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br

HCID58218890

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0dd5ce53839246aab766987bf2017274
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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