HRID173142

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

HCID558578

Octahydropyrrolo(1,2-a)pyrazine

C7H14N2

结构：O=S(=O)(c1ccccc1)n1ncc2c(-c3nnc(CCl)o3)cc(Br)cc21

HCID66695668

未命名化合物

PRODUCTS

生成物

结构：O=S(=O)(c1ccccc1)n1ncc2c(-c3nnc(CN4CCN5CCCC5C4)o3)cc(Br)cc21

HCID178527320

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1d09926129a547208dc2c9d187a039a7
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

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