HRID154837

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID16028

Tetrabutylammonium

C16H36N+

HCID61778

Bisulfate anion

HO4S-

HCID2734272

5-chloro-2-methoxybenzenesulfonyl chloride

C7H6Cl2O3S

结构：CC(C)(C)OC(=O)Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1

HCID68434833

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(Cl)cc1S(=O)(=O)n1ccc2ccc(C(=O)Nc3ccc(CC(=O)OC(C)(C)C)cc3)cc21

HCID68432753

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fdadd778dc24430eb7f8c37dbb262fef
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([NH:14][C:15](=[O:16])[c:17]2[cH:18][cH:19][c:20]3[cH:21][cH:22][nH:23][c:24]3[cH:25]2)[cH:12][cH:13]1)=[O:26].[CH2:55]([N+:56]([CH2:57][CH2:58][CH2:59][CH3:60])([CH2:61][CH2:62][CH2:63][CH3:64])[CH2:65][CH2:66][CH2:67][CH3:68])[CH2:69][CH2:70][CH3:71].[CH3:43][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1.[Cl:30][c:31]1[cH:32][cH:33][c:34]([O:41][CH3:42])[c:35]([S:37](=[O:38])(=[O:39])[Cl:40])[cH:36]1.[Na+:28].[OH-:27].[OH2:29].[S:50]([O-:51])([OH:52])(=[O:53])=[O:54]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([NH:14][C:15](=[O:16])[c:17]2[cH:18][cH:19][c:20]3[cH:21][cH:22][n:23]([S:37]([c:35]4[c:34]([O:41][CH3:42])[cH:33][cH:32][c:31]([Cl:30])[cH:36]4)(=[O:38])=[O:39])[c:24]3[cH:25]2)[cH:12][cH:13]1)=[O:26]