HRID2310320

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

HCID12503

(3-Bromopropyl)benzene

C9H11Br

HCID19660

Carbonate

CO3-2

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(CCCc3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C

HCID67201939

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ba053e0dbebe429e97060031f3e0d505
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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