HRID207872

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-

HCID4498243

[1-(hydroxymethyl)cyclobutyl]methanol

C6H12O2

结构：COc1ccc(-c2c(-c3ccccc3)oc3ncnc(Cl)c23)cc1

HCID58016815

未命名化合物

PRODUCTS

生成物

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

HCID58280249

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-44977fcbc95647e988e15ec716053683
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:3]1([CH2:7][OH:8])([CH2:9][OH:10])[CH2:4][CH2:5][CH2:6]1.[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].[CH3:36][c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1.[CH3:43][O:44][CH2:45][CH2:46][O:47][CH3:48].[Cl:11][c:12]1[c:13]2[c:14]([n:15][cH:16][n:17]1)[o:18][c:19](-[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1)[c:20]2-[c:21]1[cH:22][cH:23][c:24]([O:27][CH3:28])[cH:25][cH:26]1.[ClH:35].[Na+:2].[OH-:1].[OH2:49].[S:50]([O-:51])([OH:52])(=[O:53])=[O:54]>>[C:3]1([CH2:7][O:8][c:12]2[c:13]3[c:14]([n:15][cH:16][n:17]2)[o:18][c:19](-[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[c:20]3-[c:21]2[cH:22][cH:23][c:24]([O:27][CH3:28])[cH:25][cH:26]2)([CH2:9][OH:10])[CH2:4][CH2:5][CH2:6]1