HRID2123716

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID9886

Hexafluorophosphate ion

F6P-

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

结构：CC(C)(c1ccc2c(n1)CCC(C(=O)O)C2)C(F)(F)F

HCID58118624

未命名化合物

HCID58118636

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C(C)NC(=O)C2CCc3nc(C(C)(C)C(F)(F)F)ccc3C2)c(F)cc1NS(C)(=O)=O

HCID123555301

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4acb7b3ad62e48e0a18827fdfcc46736
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

[CH3:71][N:72]1[CH2:73][CH2:74][CH2:75][C:76]1=[O:77].[CH3:8][N+:9]([CH3:10])=[C:11]([N:12]([CH3:13])[CH3:14])[O:15][n:16]1[c:17]2[n:18][cH:19][cH:20][cH:21][c:22]2[n:23][n:24]1.[CH:25]([N:26]([CH2:27][CH3:28])[CH:29]([CH3:30])[CH3:31])([CH3:32])[CH3:33].[ClH:54].[F:34][C:35]([C:36]([CH3:37])([CH3:38])[c:39]1[n:40][c:41]2[c:46]([cH:47][cH:48]1)[CH2:45][CH:44]([C:49](=[O:50])[OH:51])[CH2:43][CH2:42]2)([F:52])[F:53].[NH2:55][CH:56]([CH3:57])[c:58]1[cH:59][c:60]([CH3:70])[c:61]([NH:65][S:66](=[O:67])(=[O:68])[CH3:69])[cH:62][c:63]1[F:64].[P-:1]([F:2])([F:3])([F:4])([F:5])([F:6])[F:7]>>[F:34][C:35]([C:36]([CH3:37])([CH3:38])[c:39]1[n:40][c:41]2[c:46]([cH:47][cH:48]1)[CH2:45][CH:44]([C:49](=[O:51])[NH:55][CH:56]([CH3:57])[c:58]1[cH:59][c:60]([CH3:70])[c:61]([NH:65][S:66](=[O:67])(=[O:68])[CH3:69])[cH:62][c:63]1[F:64])[CH2:43][CH2:42]2)([F:52])[F:53]