HRID2348413

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID1140

Toluene

C7H8

HCID16028

Tetrabutylammonium

C16H36N+

HCID61778

Bisulfate anion

HO4S-

HCID79177

Acetic acid, bromo-, 1,1-dimethylethyl ester

C6H11BrO2

结构：COc1ccc(-c2c(-c3ccccc3)oc3ncnc(OCC4(CO)CCC4)c23)cc1

HCID58280249

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(-c2c(-c3ccccc3)oc3ncnc(OCC4(COCC(=O)OC(C)(C)C)CCC4)c23)cc1

HCID58280083

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-27a816047be24839934727245480f8bb
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:34]([CH3:35])([CH3:36])([CH3:37])[O:38][C:39]([CH2:40][Br:41])=[O:42].[CH2:56]([N+:57]([CH2:58][CH2:59][CH2:60][CH3:61])([CH2:62][CH2:63][CH2:64][CH3:65])[CH2:66][CH2:67][CH2:68][CH3:69])[CH2:70][CH2:71][CH3:72].[CH3:3][O:4][c:5]1[cH:6][cH:7][c:8](-[c:11]2[c:12](-[c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[o:13][c:14]3[n:15][cH:16][n:17][c:18]([O:20][CH2:21][C:22]4([CH2:26][OH:27])[CH2:23][CH2:24][CH2:25]4)[c:19]23)[cH:9][cH:10]1.[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[ClH:43].[Na+:2].[OH-:1].[S:51]([O-:52])([OH:53])(=[O:54])=[O:55]>>[CH3:3][O:4][c:5]1[cH:6][cH:7][c:8](-[c:11]2[c:12](-[c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[o:13][c:14]3[n:15][cH:16][n:17][c:18]([O:20][CH2:21][C:22]4([CH2:26][O:27][CH2:40][C:39]([O:38][C:34]([CH3:35])([CH3:36])[CH3:37])=[O:42])[CH2:23][CH2:24][CH2:25]4)[c:19]23)[cH:9][cH:10]1