HRID2310364

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(Cl)c2)s1

HCID58494108

未命名化合物

PRODUCTS

生成物

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

HCID58494013

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-783108f703144be88be917e23887bf37
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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