HRID210245

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

结构：O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1cccnc1

HCID46556534

未命名化合物

结构：CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCI)ccc21

HCID68672792

未命名化合物

PRODUCTS

生成物

结构：CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21

HCID68673591

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-441cce1b439b45bf86e817c338f69dcd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:1](=[O:2])([O-:3])[O-:4].[CH2:33]([CH3:34])[N:35]1[c:36]2[c:37]([cH:47][c:48]([O:51][CH2:52][CH2:53][CH2:54][I:55])[cH:49][cH:50]2)[N:38]([CH3:46])[C:39](=[O:45])[C:40]([CH3:43])([CH3:44])[C:41]1=[O:42].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[K+:5].[K+:6].[N+:12](=[O:13])([O-:14])[c:15]1[c:16]([S:21](=[O:22])(=[O:23])[NH:24][CH2:25][CH2:26][c:27]2[cH:28][n:29][cH:30][cH:31][cH:32]2)[cH:17][cH:18][cH:19][cH:20]1.[O:7]=[CH:8][N:9]([CH3:10])[CH3:11].[OH2:62]>>[N+:12](=[O:13])([O-:14])[c:15]1[c:16]([S:21](=[O:22])(=[O:23])[N:24]([CH2:25][CH2:26][c:27]2[cH:28][n:29][cH:30][cH:31][cH:32]2)[CH2:54][CH2:53][CH2:52][O:51][c:48]2[cH:47][c:37]3[c:36]([cH:50][cH:49]2)[N:35]([CH2:33][CH3:34])[C:41](=[O:42])[C:40]([CH3:43])([CH3:44])[C:39](=[O:45])[N:38]3[CH3:46])[cH:17][cH:18][cH:19][cH:20]1