HRID168329

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID176

Acetic Acid

C2H4O2

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID70770

Ethyl 4-piperidinecarboxylate

C8H15NO2

结构：CCc1c(CC=O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1

HCID86659008

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C1CCN(CCc2cccc(-c3cnc(-c4ccc(OC(C)C)c(C#N)c4)s3)c2CC)CC1

HCID66981746

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f9264f8a34124b8290d347e49b563f72
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]([CH3:2])[c:3]1[c:4](-[c:12]2[cH:13][n:14][c:15](-[c:17]3[cH:18][cH:19][c:20]([O:25][CH:26]([CH3:27])[CH3:28])[c:21]([C:22]#[N:23])[cH:24]3)[s:16]2)[cH:5][cH:6][cH:7][c:8]1[CH2:9][CH:10]=[O:11].[CH3:29][C:30](=[O:31])[OH:32].[CH3:34][C:35](=[O:36])[O-:37].[CH3:49][CH2:50][OH:51].[NH:38]1[CH2:39][CH2:40][CH:41]([C:44](=[O:45])[O:46][CH2:47][CH3:48])[CH2:42][CH2:43]1.[Na+:33]>>[CH2:1]([CH3:2])[c:3]1[c:4](-[c:12]2[cH:13][n:14][c:15](-[c:17]3[cH:18][cH:19][c:20]([O:25][CH:26]([CH3:27])[CH3:28])[c:21]([C:22]#[N:23])[cH:24]3)[s:16]2)[cH:5][cH:6][cH:7][c:8]1[CH2:9][CH2:10][N:38]1[CH2:39][CH2:40][CH:41]([C:44](=[O:45])[O:46][CH2:47][CH3:48])[CH2:42][CH2:43]1