HRID212904

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID962

Water

H2O

3 次

HCID971

Oxalic acid

C2H2O4

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID31297

Methanesulfonyl chloride

CH3ClO2S

结构：CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO

HCID10132164

4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

C20H23FN2O2

PRODUCTS

生成物

HCID971

Oxalic acid

C2H2O4

结构：CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21

HCID2771

Citalopram

C20H21FN2O

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-742a520557ca459283c4fddfdb8c9603
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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