HRID103820

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID3776

Isopropanol

C3H8O

HCID81531

Diisopropylethylamine

C8H19N

HCID221095

4-Chloro-1H-pyrazolo[3,4-d]pyrimidine

C5H3ClN4

结构：O=[N+]([O-])c1cccc(-c2c[nH]c(C3CCNCC3)n2)c1

HCID178526601

未命名化合物

PRODUCTS

生成物

结构：O=[N+]([O-])c1cccc(-c2c[nH]c(C3CCN(c4ncnc5[nH]ncc45)CC3)n2)c1

HCID178526600

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-efb101261f8947249b22e6a9af46b084
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

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