HRID205696

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID263

1-Butanol

C4H10O

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID4594376

未命名化合物

结构：COc1cc(C)c(S(=O)(=O)N2CCCc3ccc(CC(=O)N4CCC5(CCNC5)CC4)cc32)c(C)c1

HCID59483852

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C)c(S(=O)(=O)N2CCCc3ccc(CC(=O)N4CCC5(CC4)CCN(c4ccncc4)C5)cc32)c(C)c1

HCID46897183

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c84c27fd093f486cb3d864ebfb557295
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:53](=[O:54])([O-:55])[OH:56].[CH2:58]([OH:59])[CH2:60][CH2:61][CH3:62].[CH3:2][O:3][c:4]1[cH:5][c:6]([CH3:37])[c:7]([S:11](=[O:12])(=[O:13])[N:14]2[CH2:15][CH2:16][CH2:17][c:18]3[cH:19][cH:20][c:21]([CH2:24][C:25](=[O:26])[N:27]4[CH2:28][CH2:29][C:30]5([CH2:31][CH2:32][NH:33][CH2:34]5)[CH2:35][CH2:36]4)[cH:22][c:23]32)[c:8]([CH3:10])[cH:9]1.[CH3:46][CH2:47][N:48]([CH2:49][CH3:50])[CH2:51][CH3:52].[CH3:63][CH2:64][O:65][C:66](=[O:67])[CH3:68].[Cl-:38].[Cl:39][c:40]1[cH:41][cH:42][nH+:43][cH:44][cH:45]1.[ClH:1].[Na+:57]>>[CH3:2][O:3][c:4]1[cH:5][c:6]([CH3:37])[c:7]([S:11](=[O:12])(=[O:13])[N:14]2[CH2:15][CH2:16][CH2:17][c:18]3[cH:19][cH:20][c:21]([CH2:24][C:25](=[O:26])[N:27]4[CH2:28][CH2:29][C:30]5([CH2:31][CH2:32][N:33]([c:40]6[cH:41][cH:42][n:43][cH:44][cH:45]6)[CH2:34]5)[CH2:35][CH2:36]4)[cH:22][c:23]32)[c:8]([CH3:10])[cH:9]1