HRID1541537

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID923

Sodium ion

Na+

2 次

HCID6342

Acetonitrile

C2H3N

HCID16028

Tetrabutylammonium

C16H36N+

HCID19660

Carbonate

CO3-2

HCID79040

Propanoic acid, 2-bromo-, ethyl ester

C5H9BrO2

结构：CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(O)cc2S(=O)(=O)C1

HCID9825080

未命名化合物

PRODUCTS

生成物

结构：CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OC(C)C(=O)OCC)cc2S(=O)(=O)C1

HCID22393114

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-541e737b67e14c7a8b13d120e9c1250d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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