HRID162589

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID260

Hydrogen Bromide

BrH

2 次

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID123618

Tecastemizole

C19H21FN4

HCID277977

2-(4-Methoxyphenyl)ethyl methanesulfonate

C10H14O4S

PRODUCTS

生成物

结构：COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1

HCID2247

Astemizole

C28H31FN4O

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c1277c57c7ea4dbc90f46e0b529344a0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[BrH:16].[BrH:17].[CH3:1][S:2]([O:3][CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:14][CH3:15])[cH:12][cH:13]1)(=[O:4])=[O:5].[CH3:50][N:51]([CH3:52])[CH:53]=[O:54].[F:18][c:19]1[cH:20][cH:21][c:22]([CH2:25][n:26]2[c:27]([NH:35][CH:36]3[CH2:37][CH2:38][NH:39][CH2:40][CH2:41]3)[n:28][c:29]3[c:30]2[cH:31][cH:32][cH:33][cH:34]3)[cH:23][cH:24]1.[I-:49].[K+:48].[Na+:42].[Na+:43].[O-:44][C:45](=[O:46])[O-:47]>>[CH2:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([O:14][CH3:15])[cH:12][cH:13]1)[N:39]1[CH2:38][CH2:37][CH:36]([NH:35][c:27]2[n:26]([CH2:25][c:22]3[cH:21][cH:20][c:19]([F:18])[cH:24][cH:23]3)[c:30]3[c:29]([n:28]2)[cH:34][cH:33][cH:32][cH:31]3)[CH2:41][CH2:40]1