HRID2160519

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

3 次

HCID971

Oxalic acid

C2H2O4

HCID3776

Isopropanol

C3H8O

HCID6977

1,4-Dichloro-2-nitrobenzene

C6H3Cl2NO2

HCID19660

Carbonate

CO3-2

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-28a974e816984803a6796c609f00d2f2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:45]([C:46](=[O:47])[OH:48])(=[O:49])[OH:50].[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].[CH3:56][S:57]([CH3:58])=[O:59].[CH:51]([OH:52])([CH3:53])[CH3:54].[Cl:32][c:33]1[cH:34][cH:35][c:36]([Cl:37])[cH:38][c:39]1[N+:40]([O-:41])=[O:42].[K+:26].[K+:27].[O-:28][C:29]([O-:30])=[O:31].[OH2:43].[OH2:44].[OH2:55]>>[C:45]([C:46](=[O:47])[OH:48])(=[O:49])[OH:50].[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]