HRID1209228

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID31275

1,4-Dioxane

C4H8O2

结构：CCOC(=O)c1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC(C)C)cc1

HCID68700341

未命名化合物

PRODUCTS

生成物

结构：CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1

HCID11510178

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-42cd22fc72fe439cbe24c6c3db2bcbc3
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

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