HRID162344

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

HCID9886

Hexafluorophosphate ion

F6P-

HCID15876

Acetic acid, (m-nitrophenyl)-

C8H7NO4

HCID130500

未命名化合物

结构：COCCCOc1cc(C(=O)N(CC2CN(C(=O)OC(C)(C)C)CC2CNC2CC2)C(C)C)ccc1OC

HCID68616406

未命名化合物

PRODUCTS

生成物

结构：COCCCOc1cc(C(=O)N(CC2CN(C(=O)OC(C)(C)C)CC2CN(C(=O)Cc2cccc([N+](=O)[O-])c2)C2CC2)C(C)C)ccc1OC

HCID68618276

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5fbd5b3a81734870be51eaf55c241922
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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