HRID304790

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

结构：CCC(CC(C)(C)C#N)N1C(=O)C(C)(CC2COC(C)(C)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1

HCID76834495

未命名化合物

PRODUCTS

生成物

结构：CCC(CC(C)(C)C#N)N1C(=O)C(C)(CC(O)CO)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1

HCID76834618

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8638af925cec4f7e92db1f8ce381310c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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