HRID212116

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID419223

4-Aminotetrahydropyran

C5H11NO

结构：CCCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)O)cc3OC)ncc21

HCID58015092

未命名化合物

结构：CN(C)C(N(C)C)=[N+]1N=[N+]([O-])c2ncccc21

HCID178484291

未命名化合物

PRODUCTS

生成物

结构：CCCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCOCC4)cc3OC)ncc21

HCID58015107

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6307a6828756449a99ed236f9c6816ba
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH3:42][N:43]([C:44]([N:45]([CH3:46])[CH3:47])=[N+:48]1[c:49]2[c:50]([n:51][cH:52][cH:53][cH:54]2)[N+:55]([O-:56])=[N:57]1)[CH3:58].[CH3:75][CH2:76][O:77][C:78](=[O:79])[CH3:80].[CH3:82][N:83]([CH3:84])[CH:85]=[O:86].[CH:1]1([N:6]2[c:7]3[c:8]([cH:19][n:20][c:21]([NH:23][c:24]4[c:25]([O:33][CH3:34])[cH:26][c:27]([C:28](=[O:29])[OH:30])[cH:31][cH:32]4)[n:22]3)[N:9]([CH2:16][CH2:17][CH3:18])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:59]([N:60]([CH:61]([CH3:62])[CH3:63])[CH2:64][CH3:65])([CH3:66])[CH3:67].[NH2:68][CH:69]1[CH2:70][CH2:71][O:72][CH2:73][CH2:74]1.[OH2:81].[P-:35]([F:36])([F:37])([F:38])([F:39])([F:40])[F:41]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:19][n:20][c:21]([NH:23][c:24]4[c:25]([O:33][CH3:34])[cH:26][c:27]([C:28](=[O:29])[NH:68][CH:69]5[CH2:70][CH2:71][O:72][CH2:73][CH2:74]5)[cH:31][cH:32]4)[n:22]3)[N:9]([CH2:16][CH2:17][CH3:18])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1