HRID669068

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID271

Calcium ion

Ca+2

HCID280

Carbon dioxide

CO2

HCID702

Ethanol

C2H6O

HCID7679

Benzeneacetyl chloride

C8H7ClO

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

结构：Cc1cc(N)cc(C)c1S(=O)(=O)C[N+](=O)[O-]

HCID195716

ICI 222155

C9H12N2O4S

PRODUCTS

生成物

结构：Cc1cc(NC(=O)Cc2ccccc2)cc(C)c1S(=O)(=O)C[N+](=O)[O-]

HCID9928921

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bca678e0f9d84c729da86460231f920c
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

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