HRID121797

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID3734990

1-ethylpiperidin-4-amine

C7H16N2

结构：CN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)O)cc3C(F)(F)F)ncc21

HCID58015002

未命名化合物

结构：CN(C)C(N(C)C)=[N+]1N=[N+]([O-])c2ccccc21

HCID178484288

未命名化合物

PRODUCTS

生成物

结构：CCN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4C)c(C(F)(F)F)c2)CC1

HCID58015132

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9a4ecefbbfdb47528b8761b761709698
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH3:52][N:53]([C:54]([N:55]([CH3:56])[CH3:57])=[N+:58]1[c:59]2[cH:60][cH:61][cH:62][cH:63][c:64]2[N+:65]([O-:66])=[N:67]1)[CH3:68].[CH3:87][N:88]([CH3:89])[CH:90]=[O:91].[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([C:31]([F:32])([F:33])[F:34])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:69]([N:70]([CH:71]([CH3:72])[CH3:73])[CH2:74][CH3:75])([CH3:76])[CH3:77].[NH2:78][CH:79]1[CH2:80][CH2:81][N:82]([CH2:85][CH3:86])[CH2:83][CH2:84]1.[OH:35][n:36]1[c:37]2[cH:38][cH:39][cH:40][cH:41][c:42]2[n:43][n:44]1.[P-:45]([F:46])([F:47])([F:48])([F:49])([F:50])[F:51]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([C:31]([F:32])([F:33])[F:34])[cH:24][c:25]([C:26](=[O:27])[NH:78][CH:79]5[CH2:80][CH2:81][N:82]([CH2:85][CH3:86])[CH2:83][CH2:84]5)[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1