HRID2139625

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID556888

1-Aminocyclopropanecarbonitrile

C4H6N2

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

结构：CS(=O)(=O)c1ccc(-c2cn(CC(F)(F)F)nc2C2CCC(F)(F)CC2C(=O)O)cc1

HCID178504680

未命名化合物

PRODUCTS

生成物

结构：CS(=O)(=O)c1ccc(-c2cn(CC(F)(F)F)nc2C2CCC(F)(F)CC2C(=O)NC2(C#N)CC2)cc1

HCID68371725

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ead568fed2b1490e846e80a81dab3726
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH:1]([N:2]([CH:3]([CH3:4])[CH3:5])[CH2:6][CH3:7])([CH3:8])[CH3:9].[ClH:41].[F:10][C:11]1([F:40])[CH2:12][CH2:13][CH:14]([c:20]2[n:21][n:22]([CH2:35][C:36]([F:37])([F:38])[F:39])[cH:23][c:24]2-[c:25]2[cH:26][cH:27][c:28]([S:31](=[O:32])(=[O:33])[CH3:34])[cH:29][cH:30]2)[CH:15]([C:17](=[O:18])[OH:19])[CH2:16]1.[NH2:42][C:43]1([C:46]#[N:47])[CH2:44][CH2:45]1.[O:72]=[CH:73][N:74]([CH3:75])[CH3:76].[P-:48]([F:49])([F:50])([F:51])([F:52])([F:53])[F:54].[n:55]1([O:56][C:57]([N:58]([CH3:59])[CH3:60])=[N+:61]([CH3:62])[CH3:63])[c:64]2[n:65][cH:66][cH:67][cH:68][c:69]2[n:70][n:71]1>>[F:10][C:11]1([F:40])[CH2:12][CH2:13][CH:14]([c:20]2[n:21][n:22]([CH2:35][C:36]([F:37])([F:38])[F:39])[cH:23][c:24]2-[c:25]2[cH:26][cH:27][c:28]([S:31](=[O:32])(=[O:33])[CH3:34])[cH:29][cH:30]2)[CH:15]([C:17](=[O:18])[NH:42][C:43]2([C:46]#[N:47])[CH2:44][CH2:45]2)[CH2:16]1