HRID187094

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID10908

tert-Butyl acetate

C6H12O2

HCID24350

Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)

CuI

HCID28486

Lithium ion

Li+

HCID3280088

未命名化合物

HCID72481733

未命名化合物

结构：CCOc1cc([N+](=O)[O-])c(C=O)cc1-c1ccccc1F

HCID86634191

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc([N+](=O)[O-])c(C=C(C#N)C(CC(=O)OC(C)(C)C)C2CCOCC2)cc1-c1ccccc1F

HCID68470843

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1fd42398556341ff8296c76e2a4ca3b0
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

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