HRID87549

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID3283

Diethyl Ether

C4H10O

HCID6342

Acetonitrile

C2H3N

HCID16028

Tetrabutylammonium

C16H36N+

HCID81531

Diisopropylethylamine

C8H19N

HCID9533921

1-(2,2,2-trifluoroethyl)piperazine

C6H11F3N2

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：O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1

HCID58389264

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-23735686a5214e04be0117a1fd2b60ca
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br-:52].[Br:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[c:10]3[c:14]([cH:15][cH:16][cH:17]2)[C:13](=[O:18])[N:12]([CH:19]2[C:20](=[O:26])[NH:21][C:22](=[O:25])[CH2:23][CH2:24]2)[CH2:11]3)[cH:27][cH:28]1.[CH3:40][C:41]#[N:42].[CH3:53][CH2:54][CH2:55][CH2:56][N+:57]([CH2:58][CH2:59][CH2:60][CH3:61])([CH2:62][CH2:63][CH2:64][CH3:65])[CH2:66][CH2:67][CH2:68][CH3:69].[CH3:70][CH2:71][O:72][CH2:73][CH3:74].[CH:43]([N:44]([CH2:45][CH3:46])[CH:47]([CH3:48])[CH3:49])([CH3:50])[CH3:51].[F:29][C:30]([CH2:31][N:32]1[CH2:33][CH2:34][NH:35][CH2:36][CH2:37]1)([F:38])[F:39]>>[CH2:2]([c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[c:10]3[c:14]([cH:15][cH:16][cH:17]2)[C:13](=[O:18])[N:12]([CH:19]2[C:20](=[O:26])[NH:21][C:22](=[O:25])[CH2:23][CH2:24]2)[CH2:11]3)[cH:27][cH:28]1)[N:35]1[CH2:34][CH2:33][N:32]([CH2:31][C:30]([F:29])([F:38])[F:39])[CH2:37][CH2:36]1