HRID301628

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID313

Hydrochloric Acid

ClH

HCID6342

Acetonitrile

C2H3N

HCID16028

Tetrabutylammonium

C16H36N+

HCID16032

2-(Diethylamino)ethanethiol

C6H15NS

HCID81531

Diisopropylethylamine

C8H19N

结构：O=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)N1

HCID58389196

未命名化合物

PRODUCTS

生成物

结构：CCN(CC)CCSCc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1

HCID53353405

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-66db2aab480b4037bcabd5d34832b3cc
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[Br-:50].[Br:10][CH2:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][O:17][c:18]2[c:19]3[c:23]([cH:24][cH:25][cH:26]2)[C:22](=[O:27])[N:21]([CH:28]2[C:29](=[O:35])[NH:30][C:31](=[O:34])[CH2:32][CH2:33]2)[CH2:20]3)[cH:36][cH:37]1.[CH2:2]([CH3:3])[N:4]([CH2:5][CH2:6][SH:7])[CH2:8][CH3:9].[CH2:41]([N:42]([CH:43]([CH3:44])[CH3:45])[CH:46]([CH3:47])[CH3:48])[CH3:49].[CH3:38][C:39]#[N:40].[CH3:51][CH2:52][CH2:53][CH2:54][N+:55]([CH2:56][CH2:57][CH2:58][CH3:59])([CH2:60][CH2:61][CH2:62][CH3:63])[CH2:64][CH2:65][CH2:66][CH3:67].[ClH:1]>>[CH2:2]([CH3:3])[N:4]([CH2:5][CH2:6][S:7][CH2:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][O:17][c:18]2[c:19]3[c:23]([cH:24][cH:25][cH:26]2)[C:22](=[O:27])[N:21]([CH:28]2[C:29](=[O:35])[NH:30][C:31](=[O:34])[CH2:32][CH2:33]2)[CH2:20]3)[cH:36][cH:37]1)[CH2:8][CH3:9]