HRID683534

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID3776

Isopropanol

C3H8O

结构：O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1

HCID6954

Picric acid

C6H3N3O7

3 次

结构：CC(=O)c1ccc2c(c1)C(c1ccccc1)=NCc1cnc(C)n1-2

HCID12802042

未命名化合物

PRODUCTS

生成物

HCID6954

Picric acid

C6H3N3O7

2 次

结构：Cc1ncc2n1-c1ccc(C(C)O)cc1C(c1ccccc1)=NC2

HCID12802045

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-81a59ab4174c4f989cfa3b207462937c
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:33]([CH3:34])(=[O:35])[c:36]1[cH:37][cH:38][c:39]2[c:40]([cH:56]1)[C:41]([c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)=[N:42][CH2:43][c:44]1[n:45]-2[c:46]([CH3:49])[n:47][cH:48]1.[CH3:57][CH2:58][OH:59].[CH:76]([OH:77])([CH3:78])[CH3:79].[OH:60][c:61]1[c:62]([N+:63](=[O:64])[O-:65])[cH:66][c:67]([N+:68](=[O:69])[O-:70])[cH:71][c:72]1[N+:73](=[O:74])[O-:75].[c:17]1([N+:18](=[O:19])[O-:20])[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][c:27]([N+:28](=[O:29])[O-:30])[c:31]1[OH:32].[c:1]1([N+:2](=[O:3])[O-:4])[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]1[OH:16]>>[CH:33]([CH3:34])([OH:35])[c:36]1[cH:37][cH:38][c:39]2[c:40]([cH:56]1)[C:41]([c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1)=[N:42][CH2:43][c:44]1[n:45]-2[c:46]([CH3:49])[n:47][cH:48]1.[c:17]1([N+:18](=[O:19])[O-:20])[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][c:27]([N+:28](=[O:29])[O-:30])[c:31]1[OH:32].[c:1]1([N+:2](=[O:3])[O-:4])[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]1[OH:16]