HRID2136607

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID962

Water

H2O

HCID7500

Ethylbenzene

C8H10

HCID8028

Tetrahydrofuran

C4H8O

2 次

HCID8900

Heptane

C7H16

HCID28486

Lithium ion

Li+

HCID543038

tert-Butyl propiolate

C7H10O2

HCID3457222

Methyl 4-formyl-3-nitrobenzoate

C9H7NO5

HCID5062348

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(C(O)C#CC(=O)OC(C)(C)C)c([N+](=O)[O-])c1

HCID18937575

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ddf56b68f08348849427365f4d6c1923
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:1]([C:2]#[CH:3])(=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9].[CH2:18]([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[CH3:25].[CH3:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH3:37].[CH3:38][O:39][C:40](=[O:41])[c:42]1[cH:43][c:44]([N+:50](=[O:51])[O-:52])[c:45]([CH:46]=[O:47])[cH:48][cH:49]1.[CH3:53][C:54](=[O:55])[OH:56].[CH:10]([N-:11][CH:12]([CH3:13])[CH3:14])([CH3:15])[CH3:16].[Li+:17].[O:26]1[CH2:27][CH2:28][CH2:29][CH2:30]1.[O:57]1[CH2:58][CH2:59][CH2:60][CH2:61]1.[OH2:62]>>[C:1]([C:2]#[C:3][CH:46]([c:45]1[c:44]([N+:50](=[O:51])[O-:52])[cH:43][c:42]([C:40]([O:39][CH3:38])=[O:41])[cH:49][cH:48]1)[OH:47])(=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9]