HRID91667

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID541

4-Nitrobenzaldehyde

C7H5NO3

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8082

Piperidine

C5H11N

结构：CC1CCC(C(C)C)C(OC(=O)CC(=O)OC2CC(C)CCC2C(C)C)C1

HCID586745

dimenthyl malonate

C23H40O4

PRODUCTS

生成物

结构：CC1CCC(C(C)C)C(OC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)OC2CC(C)CCC2C(C)C)C1

HCID69277613

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-99f9c01c52c84504ae52597912f2a5cb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:12]([CH2:13][C:14](=[O:15])[O:16][CH:17]1[CH2:18][CH:19]([CH3:26])[CH2:20][CH2:21][CH:22]1[CH:23]([CH3:24])[CH3:25])(=[O:27])[O:28][CH:29]1[CH2:30][CH:31]([CH3:38])[CH2:32][CH2:33][CH:34]1[CH:35]([CH3:36])[CH3:37].[CH2:43]1[CH2:44][CH2:45][NH:46][CH2:47][CH2:48]1.[CH3:39][C:40](=[O:41])[OH:42].[CH3:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1.[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH:8]=[O:9])[cH:10][cH:11]1.[OH2:56]>>[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH:8]=[C:13]([C:12](=[O:27])[O:28][CH:29]2[CH2:30][CH:31]([CH3:38])[CH2:32][CH2:33][CH:34]2[CH:35]([CH3:36])[CH3:37])[C:14](=[O:15])[O:16][CH:17]2[CH2:18][CH:19]([CH3:26])[CH2:20][CH2:21][CH:22]2[CH:23]([CH3:24])[CH3:25])[cH:10][cH:11]1