HRID1149972

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID260

Hydrogen Bromide

BrH

HCID923

Sodium ion

Na+

3 次

HCID7909

4-Methyl-2-pentanone

C6H12O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

HCID794886

未命名化合物

HCID2772144

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

C11H13N3S

PRODUCTS

生成物

结构：Nc1nc(-c2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2)cs1

HCID14727004

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8d3c71746c5244c391a36d8e0c2bde48
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[BrH:1].[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[CH3:55][C:56]([CH2:57][CH:58]([CH3:59])[CH3:60])=[O:61].[CH:32]([N:33]([CH:34]([CH3:35])[CH3:36])[CH2:37][CH3:38])([CH3:39])[CH3:40].[Cl:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]([NH2:16])[s:14][cH:15]2)[cH:9][cH:10]1.[I-:48].[Na+:41].[Na+:42].[Na+:47].[O-:43][C:44](=[O:45])[O-:46].[s:17]1[n:18][c:19]([N:26]2[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]2)[c:20]2[c:21]1[cH:22][cH:23][cH:24][cH:25]2>>[CH2:3]([CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]([NH2:16])[s:14][cH:15]2)[cH:9][cH:10]1)[N:29]1[CH2:28][CH2:27][N:26]([c:19]2[n:18][s:17][c:21]3[c:20]2[cH:25][cH:24][cH:23][cH:22]3)[CH2:31][CH2:30]1