HRID120319

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

2 次

HCID887

Methanol

CH4O

HCID962

Water

H2O

HCID996

Phenol

C6H6O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID19660

Carbonate

CO3-2

HCID68021

4-Fluorobenzyl bromide

C7H6BrF

结构：COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1

HCID9861604

1-[3-(Cyclopentyl-oxy)-4-methoxy-phenyl]-4-oxocyclohexane carbonitrile

C19H23NO3

PRODUCTS

生成物

结构：N#CC1(c2ccc(OCc3ccc(F)cc3)c(OC3CCCC3)c2)CCC(=O)CC1

HCID15295205

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6c2082e33eb94f3fadc0fb54e110876c
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](#[N:2])[C:3]1([c:10]2[cH:11][c:12]([O:18][CH:19]3[CH2:20][CH2:21][CH2:22][CH2:23]3)[c:13]([O:16][CH3:17])[cH:14][cH:15]2)[CH2:4][CH2:5][C:6](=[O:9])[CH2:7][CH2:8]1.[C:41](=[O:42])([O-:43])[O-:44].[CH3:47][OH:48].[CH3:50][N:51]([CH3:52])[CH:53]=[O:54].[ClH:24].[F:32][c:33]1[cH:34][cH:35][c:36]([CH2:37][Br:38])[cH:39][cH:40]1.[K+:45].[K+:46].[OH2:49].[OH:25][c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1>>[C:1](#[N:2])[C:3]1([c:10]2[cH:11][c:12]([O:18][CH:19]3[CH2:20][CH2:21][CH2:22][CH2:23]3)[c:13]([O:16][CH2:17][c:36]3[cH:35][cH:34][c:33]([F:32])[cH:40][cH:39]3)[cH:14][cH:15]2)[CH2:4][CH2:5][C:6](=[O:9])[CH2:7][CH2:8]1