HRID102194

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID119440

1-Hydroxyethyl radical

C2H5O-

HCID9887591

2-[4-(Bromomethyl)phenyl]pyridine

C12H10BrN

结构：CCOC(=O)C1CC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O

HCID13884420

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CC(Cc2ccc(-c3ccccn3)cc2)C(=O)O1

HCID73019446

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4aa4a611cc7347598cda791285896504
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

[Br:32][CH2:33][c:34]1[cH:35][cH:36][c:37](-[c:40]2[n:41][cH:42][cH:43][cH:44][cH:45]2)[cH:38][cH:39]1.[CH2:1]([O:2][C:4](=[O:3])[CH:6]1[C:7](=[O:27])[O:8][CH:9]([CH:11]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:10]1)[CH3:5].[CH3:28][CH2:29][O-:30].[CH3:59][CH2:60][OH:61].[Na+:31].[OH2:62].[OH:46][C:47]([CH2:48][C:49]([C:50](=[O:51])[OH:52])([CH2:53][C:54](=[O:55])[OH:56])[OH:57])=[O:58]>>[CH2:4]([CH:6]1[C:7](=[O:27])[O:8][CH:9]([CH:11]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:10]1)[c:34]1[cH:35][cH:36][c:37](-[c:40]2[n:41][cH:42][cH:43][cH:44][cH:45]2)[cH:38][cH:39]1