HRID689172

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8028

Tetrahydrofuran

C4H8O

HCID81531

Diisopropylethylamine

C8H19N

HCID21077588

2-Chloro-5-nitropyrimidin-4-yl thiocyanate

C5HClN4O2S

结构：Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N

HCID67125542

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncc([N+](=O)[O-])c(SC#N)n1

HCID86646089

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e0f9368cd3664c6cacd42504d6810771
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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