HRID119468

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID6342

Acetonitrile

C2H3N

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

HCID10420152

5-Methoxy-4-(piperazin-1-yl)pyrimidine

C9H14N4O

结构：CNS(=O)(=O)Cc1ccc2[nH]cc(CCCOS(C)(=O)=O)c2c1

HCID10713556

未命名化合物

PRODUCTS

生成物

结构：CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1

HCID133081

Avitriptan

C22H30N6O3S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9e4fc9ae978d404f8f8fe455d72fbf6f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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