HRID1132049

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

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+

HCID13620759

3-Amino-1,1,1-trifluoro-2-methylpropan-2-ol

C4H8F3NO

HCID58442320

未命名化合物

PRODUCTS

生成物

结构：COc1nc(C(=O)NCC(C)(O)C(F)(F)F)c(N)cc1C(F)(F)F

HCID53472387

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1ecbc643259f46568dc9213594f106b1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH3:61][N:62]1[CH2:63][CH2:64][CH2:65][C:66]1=[O:67].[CH3:68][CH2:69][O:70][C:71]([CH3:72])=[O:73].[CH:51]([N:52]([CH2:53][CH3:54])[CH:55]([CH3:56])[CH3:57])([CH3:58])[CH3:59].[ClH:17].[ClH:60].[NH2:18][CH2:19][C:20]([C:21]([F:22])([F:23])[F:24])([OH:25])[CH3:26].[NH2:1][c:2]1[c:3]([C:14](=[O:15])[OH:16])[n:4][c:5]([O:12][CH3:13])[c:6]([C:8]([F:9])([F:10])[F:11])[cH:7]1.[OH2:74].[P-:27]([F:28])([F:29])([F:30])([F:31])([F:32])[F:33].[n:34]1([O:35][C:36]([N:37]([CH3:38])[CH3:39])=[N+:40]([CH3:41])[CH3:42])[c:43]2[n:44][cH:45][cH:46][cH:47][c:48]2[n:49][n:50]1>>[NH2:1][c:2]1[c:3]([C:14](=[O:16])[NH:18][CH2:19][C:20]([C:21]([F:22])([F:23])[F:24])([OH:25])[CH3:26])[n:4][c:5]([O:12][CH3:13])[c:6]([C:8]([F:9])([F:10])[F:11])[cH:7]1