HRID320216

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8037

N,N,N',N'-Tetramethylethylenediamine

C6H16N2

HCID15413

Methyl tert-butyl ether

C5H12O

HCID16028

Tetrabutylammonium

C16H36N+

HCID66960

Dimethylaminopropyl chloride

C5H12ClN

HCID166653

Hydride

H-

HCID9856159

1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

C15H10FNO

PRODUCTS

生成物

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-0d659918e5df4711a31d0cc4afa4f48b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[Br-:41].[CH2:36]1[O:37][CH2:38][CH2:39][CH2:40]1.[CH2:42]([N+:43]([CH2:44][CH2:45][CH2:46][CH3:47])([CH2:48][CH2:49][CH2:50][CH3:51])[CH2:52][CH2:53][CH2:54][CH3:55])[CH2:56][CH2:57][CH3:58].[CH3:21][N:22]([CH2:23][CH2:24][CH2:25][Cl:26])[CH3:27].[CH3:28][N:29]([CH3:30])[CH2:31][CH2:32][N:33]([CH3:34])[CH3:35].[CH3:59][O:60][C:61]([CH3:62])([CH3:63])[CH3:64].[CH3:65][N:66]([CH3:67])[CH:68]=[O:69].[F:3][c:4]1[cH:5][cH:6][c:7]([CH:10]2[O:11][CH2:12][c:13]3[cH:14][c:15]([C:19]#[N:20])[cH:16][cH:17][c:18]32)[cH:8][cH:9]1.[H-:1].[Na+:2]>>[F:3][c:4]1[cH:5][cH:6][c:7]([C:10]2([CH2:25][CH2:24][CH2:23][N:22]([CH3:21])[CH3:27])[O:11][CH2:12][c:13]3[cH:14][c:15]([C:19]#[N:20])[cH:16][cH:17][c:18]32)[cH:8][cH:9]1