HRID123546

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID962

Water

H2O

HCID7500

Ethylbenzene

C8H10

HCID8028

Tetrahydrofuran

C4H8O

2 次

HCID8900

Heptane

C7H16

HCID12182

Ethyl propiolate

C5H6O2

HCID28486

Lithium ion

Li+

HCID590446

4-Methyl-2-nitrobenzaldehyde

C8H7NO3

HCID5062348

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C#CC(O)c1ccc(C)cc1[N+](=O)[O-]

HCID18937622

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1ca1ea8c06c64dbabb4b56678f8cc7d2
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

[CH2:16]([c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[CH3:23].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[CH:7].[CH3:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH3:35].[CH3:36][c:37]1[cH:38][c:39]([N+:45](=[O:46])[O-:47])[c:40]([CH:41]=[O:42])[cH:43][cH:44]1.[CH3:50][C:51](=[O:52])[OH:53].[CH:8]([N-:9][CH:10]([CH3:11])[CH3:12])([CH3:13])[CH3:14].[Cl-:48].[Li+:15].[NH4+:49].[O:24]1[CH2:25][CH2:26][CH2:27][CH2:28]1.[O:54]1[CH2:55][CH2:56][CH2:57][CH2:58]1.[OH2:59]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH:41]([c:40]1[c:39]([N+:45](=[O:46])[O-:47])[cH:38][c:37]([CH3:36])[cH:44][cH:43]1)[OH:42]