HRID685840

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID784

Hydrogen peroxide

H2O2

HCID923

Sodium ion

Na+

HCID946

Nitrite ion

NO2-

HCID961

Hydroxide

HO-

HCID7918

Acetic anhydride

C4H6O3

HCID28486

Lithium ion

Li+

结构：COc1ccc(-c2nc3cc(F)c(F)cc3n2C(C(=O)NCc2ccccc2)C2CCCCC2)c(OC)n1

HCID66619365

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(-c2nc3cc(F)c(F)cc3n2C(C(=O)O)C2CCCCC2)c(OC)n1

HCID66619285

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fba0f80fe0954c469e790594fbb7b5f3
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

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