HRID89253

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID784

Hydrogen peroxide

H2O2

HCID923

Sodium ion

Na+

4 次

HCID962

Water

H2O

HCID1099

Sulfite

O3S-2

HCID1176

Urea

CH4N2O

HCID6811

Phthalic anhydride

C8H4O3

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID57516851

tert-Butyl 3-(3-methylpyridin-2-yl)benzoate

C17H19NO2

PRODUCTS

生成物

结构：Cc1ccc[n+]([O-])c1-c1cccc(C(=O)OC(C)(C)C)c1

HCID58488371

Benzoic acid, 3-(3-methyl-1-oxido-2-pyridinyl)-, 1,1-dimethylethyl ester

C17H19NO3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4e2cd744051c4831b778bf10069f61a0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([c:7]1[cH:8][c:9](-[c:13]2[n:14][cH:15][cH:16][cH:17][c:18]2[CH3:19])[cH:10][cH:11][cH:12]1)=[O:20].[C:44](=[O:45])([O-:46])[O-:47].[CH3:50][CH2:51][O:52][C:53]([CH3:54])=[O:55].[NH2:23][C:24](=[O:25])[NH2:26].[Na+:42].[Na+:43].[Na+:48].[Na+:49].[O:27]=[C:28]1[c:29]2[c:30]([cH:31][cH:32][cH:33][cH:34]2)[C:35](=[O:36])[O:37]1.[OH2:56].[OH:21][OH:22].[S:38]([O-:39])([O-:40])=[O:41]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([c:7]1[cH:8][c:9](-[c:13]2[n+:14]([O-:25])[cH:15][cH:16][cH:17][c:18]2[CH3:19])[cH:10][cH:11][cH:12]1)=[O:20]