HRID2152205

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID7419

3-Aminobenzoic Acid

C7H7NO2

反应SMILES：COc1c(N)cc(C(C)(C)C)cc1NS(C)(=O)=O

HCID10214710

未命名化合物

HCID11073743

3-Azidobenzoic Acid

C7H5N3O2

HCID17973091

未命名化合物

反应SMILES：COc1c(NC(=O)c2ccc(C)c(N=[N+]=[N-])c2)cc(C(C)(C)C)cc1NS(C)(=O)=O

HCID21079202

未命名化合物

PRODUCTS

产物

HCID11073743

3-Azidobenzoic Acid

C7H5N3O2

反应SMILES：COc1c(NC(=O)c2cccc(N=[N+]=[N-])c2)cc(C(C)(C)C)cc1NS(C)(=O)=O

HCID21097303

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-628b415b3616446bae3737a800cdd8ab
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应SMILES

[N:1](=[N+:2]=[N-:3])[c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][cH:11][cH:12]1.[N:31](=[N+:32]=[N-:33])[c:34]1[cH:35][c:36]([C:37](=[O:38])[NH:39][c:40]2[c:41]([O:55][CH3:56])[c:42]([NH:50][S:51](=[O:52])(=[O:53])[CH3:54])[cH:43][c:44]([C:46]([CH3:47])([CH3:48])[CH3:49])[cH:45]2)[cH:57][cH:58][c:59]1[CH3:60].[N:71]([c:72]1[cH:73][c:74]([C:79]([OH:80])=[O:81])[cH:75][cH:76][c:77]1[CH3:78])=[N+:82]=[N-:83].[NH2:13][c:14]1[c:15]([O:16][CH3:17])[c:18]([NH:19][S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][c:25]([C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30]1.[NH2:61][c:62]1[cH:63][c:64]([C:68]([OH:69])=[O:70])[cH:65][cH:66][cH:67]1>>[N:1](=[N+:2]=[N-:3])[c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][cH:11][cH:12]1.[N:31](=[N+:32]=[N-:33])[c:34]1[cH:35][c:36]([C:37](=[O:38])[NH:39][c:40]2[c:41]([O:55][CH3:56])[c:42]([NH:50][S:51](=[O:52])(=[O:53])[CH3:54])[cH:43][c:44]([C:46]([CH3:47])([CH3:48])[CH3:49])[cH:45]2)[cH:57][cH:58][cH:59]1