HRID1139118

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID702

Ethanol

C2H6O

HCID70770

Ethyl 4-piperidinecarboxylate

C8H15NO2

结构：CCc1c(C=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1

HCID86658998

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C1CCN(Cc2cccc(-c3nnc(-c4ccc(OC(C)C)c(C(F)(F)F)c4)s3)c2CC)CC1

HCID66981714

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-03a43895cfe4465d93430e427fbaf6b1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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