HRID173599

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID8857

Ethyl acetate

C4H8O2

结构：CCCCc1ccc(C#Cc2ccc(CN(CCC(C)(C)C)c3ccc(F)c(C(=O)OC)c3)cc2)cc1

HCID67170689

未命名化合物

PRODUCTS

生成物

结构：CCCCc1ccc(C#Cc2ccc(CN(CCC(C)(C)C)c3ccc(F)c(C(=O)O)c3)cc2)cc1

HCID11707374

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0a1e2a9683c2412aa7117f75a0695609
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

[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([F:29])[c:23]([C:24](=[O:25])[O:26][CH3:27])[cH:28]3)[CH2:30][CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35])[cH:36][cH:37]2)[cH:9][cH:10]1.[CH3:40][CH2:41][O:42][C:43]([CH3:44])=[O:45].[CH3:46][CH2:47][OH:48].[Na+:39].[OH-:38]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([F:29])[c:23]([C:24](=[O:25])[OH:26])[cH:28]3)[CH2:30][CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35])[cH:36][cH:37]2)[cH:9][cH:10]1