HRID1230734

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID311

Citric Acid

C6H8O7

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID417374

methyl 3-(4-aminophenyl)propanoate

C10H13NO2

HCID498716

未命名化合物

HCID23082866

2',6'-Dimethyl[1,1'-biphenyl]-3-carbaldehyde

C15H14O

PRODUCTS

生成物

结构：COC(=O)CCc1ccc(NCc2cccc(-c3c(C)cccc3C)c2)cc1

HCID23157312

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-395e9581986945e68b8e30ba03b43eca
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:30]([BH3-:31])#[N:32].[CH3:14][c:15]1[c:16](-[c:22]2[cH:23][c:24]([CH:28]=[O:29])[cH:25][cH:26][cH:27]2)[c:17]([CH3:21])[cH:18][cH:19][cH:20]1.[CH3:34][C:35](=[O:36])[OH:37].[CH3:51][c:52]1[cH:53][cH:54][cH:55][cH:56][cH:57]1.[NH2:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][CH2:9][C:10](=[O:11])[O:12][CH3:13])[cH:6][cH:7]1.[Na+:33].[OH:38][C:39]([CH2:40][C:41]([C:42](=[O:43])[OH:44])([CH2:45][C:46](=[O:47])[OH:48])[OH:49])=[O:50]>>[NH:1]([c:2]1[cH:3][cH:4][c:5]([CH2:8][CH2:9][C:10](=[O:11])[O:12][CH3:13])[cH:6][cH:7]1)[CH2:28][c:24]1[cH:23][c:22](-[c:16]2[c:15]([CH3:14])[cH:20][cH:19][cH:18][c:17]2[CH3:21])[cH:27][cH:26][cH:25]1