HRID2311224

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID31275

1,4-Dioxane

C4H8O2

HCID58484496

未命名化合物

结构：CCOC(=O)c1ccc(N2C(=O)OCC2c2ccccc2)cc1

HCID76800481

未命名化合物

PRODUCTS

生成物

结构：Cc1cnc(N2CCN(C(=O)c3ccc(N4C(=O)OCC4c4ccccc4)cc3)CC2)c(C)c1

HCID67380720

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ec4e2cfa8bf84411bbe7d44ba2082118
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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