HRID831203

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-

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8071

未命名化合物

HCID16028

Tetrabutylammonium

C16H36N+

HCID61778

Bisulfate anion

HO4S-

HCID100226

1,3-Propanediol, 2-tert-butyl-

C7H16O2

结构：CCc1ccc(-c2c(-c3ccccc3)oc3ncnc(Cl)c23)cc1

HCID58016897

未命名化合物

PRODUCTS

生成物

结构：CCc1ccc(-c2c(-c3ccccc3)oc3ncnc(OCC(CO)C(C)(C)C)c23)cc1

HCID58016836

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e7569a24103c466f938aa195b56cbb6e
来源数据集: Test data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Test data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

[C:3]([CH3:4])([CH3:5])([CH3:6])[CH:7]([CH2:8][OH:9])[CH2:10][OH:11].[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].[CH3:37][c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1.[CH3:44][O:45][CH2:46][CH2:47][O:48][CH3:49].[Cl:12][c:13]1[c:14]2[c:15]([n:16][cH:17][n:18]1)[o:19][c:20](-[c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1)[c:21]2-[c:22]1[cH:23][cH:24][c:25]([CH2:28][CH3:29])[cH:26][cH:27]1.[ClH:36].[Na+:2].[OH-:1].[OH2:50].[S:51]([O-:52])([OH:53])(=[O:54])=[O:55]>>[C:3]([CH3:4])([CH3:5])([CH3:6])[CH:7]([CH2:8][O:9][c:13]1[c:14]2[c:15]([n:16][cH:17][n:18]1)[o:19][c:20](-[c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1)[c:21]2-[c:22]1[cH:23][cH:24][c:25]([CH2:28][CH3:29])[cH:26][cH:27]1)[CH2:10][OH:11]