HRID1542916

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

HCID11344213

1-(4-Chlorophenyl)cyclopropanamine

C9H10ClN

结构：CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)O)c3)cc12

HCID59275424

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC4(c5ccc(Cl)cc5)CC4)c3)cc12

HCID59275341

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0daa30ab0dc84d8ab2daae97f1cb559e
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

[CH3:80][CH2:81][O:82][C:83]([CH3:84])=[O:85].[CH:37]([N:38]([CH2:39][CH3:40])[CH:41]([CH3:42])[CH3:43])([CH3:44])[CH3:45].[Cl:2][c:3]1[cH:4][cH:5][c:6]([C:9]2([NH2:12])[CH2:10][CH2:11]2)[cH:7][cH:8]1.[ClH:1].[F:46][c:47]1[cH:48][cH:49][c:50](-[c:53]2[o:54][c:55]3[c:56]([c:57]2[C:58]([NH:59][CH3:60])=[O:61])[cH:62][c:63](-[c:66]2[cH:67][c:68]([C:69](=[O:70])[OH:71])[cH:72][cH:73][cH:74]2)[cH:64][cH:65]3)[cH:51][cH:52]1.[O:75]=[CH:76][N:77]([CH3:78])[CH3:79].[P-:13]([F:14])([F:15])([F:16])([F:17])([F:18])[F:19].[n:20]1([O:21][C:22]([N:23]([CH3:24])[CH3:25])=[N+:26]([CH3:27])[CH3:28])[c:29]2[n:30][cH:31][cH:32][cH:33][c:34]2[n:35][n:36]1>>[Cl:2][c:3]1[cH:4][cH:5][c:6]([C:9]2([NH:12][C:69]([c:68]3[cH:67][c:66](-[c:63]4[cH:62][c:56]5[c:55]([o:54][c:53](-[c:50]6[cH:49][cH:48][c:47]([F:46])[cH:52][cH:51]6)[c:57]5[C:58]([NH:59][CH3:60])=[O:61])[cH:65][cH:64]4)[cH:74][cH:73][cH:72]3)=[O:70])[CH2:10][CH2:11]2)[cH:7][cH:8]1