HRID1127030

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID1140

Toluene

C7H8

HCID19660

Carbonate

CO3-2

HCID85570

Tosylate

C7H7O3S-

HCID104967

Cesium(1+)

Cs+

2 次

HCID4989215

Pyridinium

C5H6N+

结构：CCCCCc1c(-c2ccc3cc(O)ccc3c2)n(Cc2ccccc2)c2ccccc12

HCID22327343

未命名化合物

HCID178478452

未命名化合物

PRODUCTS

生成物

结构：CCCCCc1c(-c2ccc3cc(OCc4nnn[nH]4)ccc3c2)n(Cc2ccccc2)c2ccccc12

HCID178442046

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cc806460afad448ea6612f71bd1a4832
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:57](=[O:58])([O-:59])[O-:60].[CH2:25]([c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)[n:32]1[c:33](-[c:46]2[cH:47][c:48]3[cH:49][cH:50][c:51]([OH:56])[cH:52][c:53]3[cH:54][cH:55]2)[c:34]([CH2:41][CH2:42][CH2:43][CH2:44][CH3:45])[c:35]2[cH:36][cH:37][cH:38][cH:39][c:40]12.[CH3:66][C:67](=[O:68])[CH3:69].[CH3:70][c:71]1[cH:72][cH:73][cH:74][cH:75][cH:76]1.[CH3:77][OH:78].[Cl:18][CH2:19][c:20]1[n:21][n:22][n:23][nH:24]1.[ClH:63].[Cs+:61].[Cs+:62].[Na+:65].[OH-:64].[c:1]1([CH3:2])[cH:3][cH:4][c:5]([S:6]([O-:7])(=[O:8])=[O:9])[cH:10][cH:11]1.[nH+:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>>[CH2:19]([c:20]1[n:21][n:22][n:23][nH:24]1)[O:56][c:51]1[cH:50][cH:49][c:48]2[cH:47][c:46](-[c:33]3[n:32]([CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][cH:31]4)[c:40]4[c:35]([c:34]3[CH2:41][CH2:42][CH2:43][CH2:44][CH3:45])[cH:36][cH:37][cH:38][cH:39]4)[cH:55][cH:54][c:53]2[cH:52]1