HRID1205897

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID3857574

Benzenesulfinate

C6H5O2S-

结构：C=C(C)C(C(=O)OCc1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1nc2ccc([N+](=O)[O-])cc2s1

HCID20141913

未命名化合物

结构：O=[N+]([O-])c1ccc2nc(OS(=O)(=S)c3ccccc3)sc2c1

HCID53721919

未命名化合物

PRODUCTS

生成物

结构：C=C(C)C(C(=O)OCc1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SS(=O)(=O)c1ccccc1

HCID13170072

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2ac0ebb6534349a68e8b189cac3cfdfd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:78][C:79](=[O:80])[CH3:81].[Na+:77].[O:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[CH2:8][C:9](=[O:10])[NH:11][CH:12]1[C:13](=[O:44])[N:14]([CH:30]([C:31](=[O:32])[O:33][CH2:34][c:35]2[cH:36][cH:37][cH:38][cH:39][cH:40]2)[C:41](=[CH2:42])[CH3:43])[CH:15]1[S:16][S:17][c:18]1[s:19][c:20]2[cH:21][c:22]([N+:23]([O-:24])=[O:25])[cH:26][cH:27][c:28]2[n:29]1.[OH2:67].[c:45]1([S:51](=[O:52])([O:53][c:54]2[s:55][c:56]3[cH:57][c:58]([N+:59]([O-:60])=[O:61])[cH:62][cH:63][c:64]3[n:65]2)=[S:66])[cH:46][cH:47][cH:48][cH:49][cH:50]1.[c:68]1([S:69]([O-:70])=[O:71])[cH:72][cH:73][cH:74][cH:75][cH:76]1>>[O:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[CH2:8][C:9](=[O:10])[NH:11][CH:12]1[C:13](=[O:44])[N:14]([CH:30]([C:31](=[O:32])[O:33][CH2:34][c:35]2[cH:36][cH:37][cH:38][cH:39][cH:40]2)[C:41](=[CH2:42])[CH3:43])[CH:15]1[S:53][S:51]([c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1)(=[O:52])=[O:66]