HRID150101

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID31348

Citrate

C6H5O7-3

HCID22266255

未命名化合物

结构：CN(CC(CC=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12

HCID22636681

未命名化合物

PRODUCTS

生成物

HCID311

Citric acid

C6H8O7

结构：CN(CC(CCN1CCC(c2ccccc2NS(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12

HCID22622356

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a9303f50635948f18b4c9955604571df
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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