HRID1153546

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID1140

Toluene

C7H8

HCID19660

Carbonate

CO3-2

HCID21886472

未命名化合物

结构：CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(B(O)O)c1

HCID140043492

未命名化合物

PRODUCTS

生成物

结构：CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cc(N)cc2[N+](=O)[O-])c1

HCID145857684

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8884ed93b97e4501b3ce93228b8049a7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:1][c:2]1[c:3]([CH3:12])[cH:4][c:5]([NH2:11])[cH:6][c:7]1[N+:8](=[O:9])[O-:10].[C:13]([CH3:14])([CH3:15])([CH3:16])[O:17][C:18]([NH:19][C:20](=[NH:21])[c:22]1[s:23][c:24]([S:39][CH3:40])[c:25]([S:27](=[O:28])(=[O:29])[c:30]2[cH:31][c:32]([B:36]([OH:37])[OH:38])[cH:33][cH:34][cH:35]2)[cH:26]1)=[O:41].[C:42](=[O:43])([O-:44])[O-:45].[CH3:48][c:49]1[cH:50][cH:51][cH:52][cH:53][cH:54]1.[CH3:55][CH2:56][OH:57].[Na+:46].[Na+:47]>>[c:2]1(-[c:32]2[cH:31][c:30]([S:27]([c:25]3[c:24]([S:39][CH3:40])[s:23][c:22]([C:20]([NH:19][C:18]([O:17][C:13]([CH3:14])([CH3:15])[CH3:16])=[O:41])=[NH:21])[cH:26]3)(=[O:28])=[O:29])[cH:35][cH:34][cH:33]2)[c:3]([CH3:12])[cH:4][c:5]([NH2:11])[cH:6][c:7]1[N+:8](=[O:9])[O-:10]