HRID2348280

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

结构：CCOC(=O)CC1SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCN(C)CCOc2ccc3c(c2)OCO3)C1=O

HCID54407959

未命名化合物

PRODUCTS

生成物

结构：CN(CCCN1C(=O)C(CC(=O)O)SC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2

HCID53895150

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6a8501289afe4a23862d9b69f5b3df13
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

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