HRID1138503

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

结构：CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OC(C)C(=O)OCC)cc2S(=O)(=O)C1

HCID22393114

未命名化合物

PRODUCTS

生成物

结构：CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OC(C)C(=O)O)cc2S(=O)(=O)C1

HCID22393111

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4973288117c342e598903bdbd7b8cd03
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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