HRID2323903

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID813

Potassium cation

K+

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID93218

2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile

C14H11NO2

HCID15811999

(3-Fluorophenyl)acetaldehyde

C8H7FO

HCID53669376

未命名化合物

HCID54533755

未命名化合物

PRODUCTS

生成物

结构：CC(C)C(C=Cc1cccc(F)c1)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1

HCID53932607

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-83bcf3266ee447f6ba167b8b475658d8
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

[C:51](#[N:52])[CH:53]([c:54]1[cH:55][c:56]([O:60][c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[cH:57][cH:58][cH:59]1)[OH:67].[CH3:31][OH:32].[Cl-:50].[F:11][c:12]1[cH:13][c:14]([CH:15]=[CH:16][CH:17]([CH:18]([CH3:19])[CH3:20])[C:21]([O:22][CH2:23][CH3:24])=[O:25])[cH:26][cH:27][cH:28]1.[F:1][c:2]1[cH:3][c:4]([CH2:5][CH:6]=[O:7])[cH:8][cH:9][cH:10]1.[F:34][c:35]1[cH:36][c:37]([CH:41]=[CH:42][CH:43]([C:44](=[O:45])[OH:46])[CH:47]([CH3:48])[CH3:49])[cH:38][cH:39][cH:40]1.[K+:30].[OH-:29].[OH2:33]>>[F:34][c:35]1[cH:36][c:37]([CH:41]=[CH:42][CH:43]([C:44](=[O:45])[O:46][CH:53]([C:51]#[N:52])[c:54]2[cH:55][c:56]([O:60][c:61]3[cH:62][cH:63][cH:64][cH:65][cH:66]3)[cH:57][cH:58][cH:59]2)[CH:47]([CH3:48])[CH3:49])[cH:38][cH:39][cH:40]1