HRID282899

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID6558

Isobutylamine

C4H11N

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+

结构：CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(Cl)c(C(=O)O)c3)cc12

HCID59275130

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(Cl)c(C(=O)NCC(C)C)c3)cc12

HCID59275377

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-06a90e5bc48344d4a95138ed86e05170
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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