HRID1116233

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID223

Ammonia ion (NH4+)

H4N+

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID28179

Fluoride

F-

HCID31275

1,4-Dioxane

C4H8O2

HCID66969438

未命名化合物

HCID82404846

5-Chloro-3-fluoro-2-methoxybenzaldehyde

C8H6ClFO2

PRODUCTS

生成物

结构：COc1c(F)cc(Cl)cc1C=Nc1cc(F)cc2[nH]c(=O)ccc12

HCID68737264

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-39a60d425ad148b9a24c7916d2fa98b2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:39]1[O:40][CH2:41][CH2:42][O:43][CH2:44]1.[CH3:26][C:27](=[O:28])[OH:29].[CH3:32][c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1.[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH3:50].[Cl:14][c:15]1[cH:16][c:17]([F:25])[c:18]([O:23][CH3:24])[c:19]([CH:20]=[O:21])[cH:22]1.[F-:30].[NH2:1][c:2]1[c:3]2[cH:4][cH:5][c:6](=[O:13])[nH:7][c:8]2[cH:9][c:10]([F:12])[cH:11]1.[NH4+:31]>>[N:1]([c:2]1[c:3]2[cH:4][cH:5][c:6](=[O:13])[nH:7][c:8]2[cH:9][c:10]([F:12])[cH:11]1)=[CH:20][c:19]1[c:18]([O:23][CH3:24])[c:17]([F:25])[cH:16][c:15]([Cl:14])[cH:22]1