HRID1557149

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

结构：Cc1ccc(S(=O)(=O)OCCc2ccc(C(F)(F)F)cc2)cc1

HCID18411913

未命名化合物

HCID22350254

未命名化合物

PRODUCTS

生成物

结构：Cn1nnnc1-c1cccc(NC(=O)NCC2CCCN(CCc3ccc(C(F)(F)F)cc3)C2)c1

HCID10074182

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e8587844a5ba4df0902029012f9f10f7
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

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