HRID158330

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID415294

1-(Ethanesulfonyl)piperazine

C6H14N2O2S

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：CCS(=O)(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1

HCID67333387

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8ab54305672344cbbe57f52242bd9879
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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