HRID314092

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7514

N-Methylcyclohexanamine

C7H15N

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

结构：N#CC(=Cc1cc(Oc2ccccc2)ccc1[N+](=O)[O-])C(CCC(=O)O)C1CCOCC1

HCID67269452

未命名化合物

PRODUCTS

生成物

结构：CN(C(=O)CCC(C(C#N)=Cc1cc(Oc2ccccc2)ccc1[N+](=O)[O-])C1CCOCC1)C1CCCCC1

HCID67269340

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0db7928d39f2497089dd7cb2c2e8b025
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

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