HRID293093

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID6395

Methanesulfonic acid

CH4O3S

HCID68294

1,3-Propanediol, 2-amino-

C3H9NO2

结构：O=Cc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1

HCID18382759

未命名化合物

PRODUCTS

生成物

结构：OCC(CO)NCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1

HCID18382768

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5c79cf29ebc643a0a561d07ed3a6debb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:34][S:35]([OH:36])(=[O:37])=[O:38].[CH3:40][OH:41].[ClH:39].[NH2:1][CH:2]([CH2:3][OH:4])[CH2:5][OH:6].[nH:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([NH:16][c:17]3[c:18]4[c:19]([n:20][cH:21][n:22]3)[cH:23][c:24](-[c:26]3[cH:27][cH:28][c:29]([CH:30]=[O:31])[cH:32][cH:33]3)[s:25]4)[cH:13][cH:14][c:15]12>>[NH:1]([CH:2]([CH2:3][OH:4])[CH2:5][OH:6])[CH2:30][c:29]1[cH:28][cH:27][c:26](-[c:24]2[cH:23][c:19]3[c:18]([c:17]([NH:16][c:12]4[cH:11][c:10]5[cH:9][cH:8][nH:7][c:15]5[cH:14][cH:13]4)[n:22][cH:21][n:20]3)[s:25]2)[cH:33][cH:32]1