HRID1240965

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

HCID122414

2-Butene, 1-bromo-

C4H7Br

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：CC=CCN(c1ccc2c(c1)nc(CCC)n2CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)cc1

HCID67200276

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7da44e3e3be14b68a17d7898d2f5b141
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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