HRID157018

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID68522

Benzene, (3-bromopropoxy)-

C9H11BrO

结构：CCCc1nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C

HCID67201670

未命名化合物

PRODUCTS

生成物

结构：CCCc1nc2cc(N(CCCOc3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C

HCID67199831

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bc50e26deb4e4a7089e229108b3eca0c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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