HRID663654

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID3283

Diethyl Ether

C4H10O

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID10908

tert-Butyl acetate

C6H12O2

结构：COc1cc2c(cc1OCc1ccccc1)C(C#N)(Sc1ccc(Cl)cc1)C2

HCID11395691

未命名化合物

HCID178461628

未命名化合物

PRODUCTS

生成物

结构：COc1cc2c(cc1OCc1ccccc1)C(Sc1ccc(Cl)cc1)(C(N)=CC(=O)OC(C)(C)C)C2

HCID69268691

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-648c5904595f41a79a64c575b6f783b0
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

[Br-:1].[C:12]([CH3:13])(=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[CH2:20]([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[O:27][c:28]1[c:29]([O:46][CH3:47])[cH:30][c:31]2[c:34]([cH:35]1)[C:33]([C:36]#[N:37])([S:38][c:39]1[cH:40][cH:41][c:42]([Cl:45])[cH:43][cH:44]1)[CH2:32]2.[CH2:2]([Mg+:3])[CH3:4].[CH3:48][CH2:49][O:50][CH2:51][CH3:52].[CH:5]([NH:6][CH:7]([CH3:8])[CH3:9])([CH3:10])[CH3:11].[O:53]1[CH2:54][CH2:55][CH2:56][CH2:57]1>>[C:12]([CH:13]=[C:36]([C:33]1([S:38][c:39]2[cH:40][cH:41][c:42]([Cl:45])[cH:43][cH:44]2)[CH2:32][c:31]2[cH:30][c:29]([O:46][CH3:47])[c:28]([O:27][CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:35][c:34]21)[NH2:37])(=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]