HRID289664

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8900

Heptane

C7H16

HCID24386

Thionyl chloride

Cl2OS

HCID31347

Sulfolane

C4H8O2S

HCID82267

Sulfamide

H4N2O2S

结构：CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)O)ccc21

HCID9928044

Citalopram carboxylic acid

C20H22FNO3

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-2d307b5867ae4f8d8d75879bbf29a6d3
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

[C:1]([OH:2])(=[O:3])[c:4]1[cH:5][c:6]2[c:10]([cH:11][cH:12]1)[C:9]([CH2:13][CH2:14][CH2:15][N:16]([CH3:17])[CH3:18])([c:19]1[cH:20][cH:21][c:22]([F:25])[cH:23][cH:24]1)[O:8][CH2:7]2.[CH3:44][CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH3:50].[NH2:26][S:27](=[O:28])(=[O:29])[NH2:30].[NH4+:35].[OH-:36].[OH2:51].[S:31]([Cl:32])([Cl:33])=[O:34].[S:37]1(=[O:42])(=[O:43])[CH2:38][CH2:39][CH2:40][CH2:41]1>>[C:1]([c:4]1[cH:5][c:6]2[c:10]([cH:11][cH:12]1)[C:9]([CH2:13][CH2:14][CH2:15][N:16]([CH3:17])[CH3:18])([c:19]1[cH:20][cH:21][c:22]([F:25])[cH:23][cH:24]1)[O:8][CH2:7]2)#[N:26]