HRID104452

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

3 次

HCID7909

4-Methyl-2-pentanone

C6H12O

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

HCID2772144

3-(1-Piperazinyl)-1,2-benzisothiazole

C11H13N3S

HCID14211428

未命名化合物

PRODUCTS

生成物

结构：Nc1nc(-c2ccc(CCCCN3CCN(c4nsc5ccccc45)CC3)cc2)cs1

HCID14727026

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-77aa158148ea4c319103010a7fa4acbf
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

[CH3:50][C:51]([CH2:52][CH:53]([CH3:54])[CH3:55])=[O:56].[CH:33]([N:34]([CH:35]([CH3:36])[CH3:37])[CH2:38][CH3:39])([CH3:40])[CH3:41].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9](-[c:12]2[n:13][c:14]([NH2:17])[s:15][cH:16]2)[cH:10][cH:11]1.[I-:49].[N:18]1([c:24]2[n:25][s:26][c:27]3[c:28]2[cH:29][cH:30][cH:31][cH:32]3)[CH2:19][CH2:20][NH:21][CH2:22][CH2:23]1.[Na+:42].[Na+:43].[Na+:48].[O-:44][C:45](=[O:46])[O-:47]>>[CH2:2]([CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9](-[c:12]2[n:13][c:14]([NH2:17])[s:15][cH:16]2)[cH:10][cH:11]1)[N:21]1[CH2:20][CH2:19][N:18]([c:24]2[n:25][s:26][c:27]3[c:28]2[cH:29][cH:30][cH:31][cH:32]3)[CH2:23][CH2:22]1