HRID176808

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6342

Acetonitrile

C2H3N

HCID81531

Diisopropylethylamine

C8H19N

HCID83623

1-Nitro-2,2-bis(methylthio)ethylene

C4H7NO2S2

HCID57419600

未命名化合物

结构：COCCCOC(c1ccccc1)C1CCCN(C(=C[N+](=O)[O-])SC)C1

HCID67191339

未命名化合物

HCID72282993

未命名化合物

PRODUCTS

生成物

结构：COCCCOC(c1ccccc1)C1CCCN(C(=C[N+](=O)[O-])NC(CNC(=O)OC(C)(C)C)CC2CCCCC2)C1

HCID178495544

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-95c0e762e0c44fd7ad8f5d8b76a3e738
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

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