HRID1127260

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：CCOC(=O)n1nnnc1C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C2SC1(C)C

HCID20381256

未命名化合物

PRODUCTS

生成物

HCID85570

Tosylate

C7H7O3S-

结构：CCOC(=O)n1nnnc1C1N2C(=O)C(N)C2SC1(C)C

HCID20381516

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9a619ee188174359a0ffd35247db2964
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

[CH3:53][C:54](=[O:55])[CH3:56].[OH2:41].[c:1]1([C:2]([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[NH:20][CH:21]2[CH:22]3[N:23]([CH:24]([c:29]4[n:30][n:31][n:32][n:33]4[C:34](=[O:35])[O:36][CH2:37][CH3:38])[C:25]([CH3:27])([CH3:28])[S:26]3)[C:39]2=[O:40])[cH:15][cH:16][cH:17][cH:18][cH:19]1.[c:42]1([CH3:52])[cH:43][cH:44][c:45]([S:48](=[O:49])(=[O:50])[OH:51])[cH:46][cH:47]1>>[NH2:20][CH:21]1[CH:22]2[N:23]([CH:24]([c:29]3[n:30][n:31][n:32][n:33]3[C:34](=[O:35])[O:36][CH2:37][CH3:38])[C:25]([CH3:27])([CH3:28])[S:26]2)[C:39]1=[O:40].[c:42]1([CH3:52])[cH:43][cH:44][c:45]([S:48](=[O:49])(=[O:50])[O-:51])[cH:46][cH:47]1