HRID1151841

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

HCID6342

Acetonitrile

C2H3N

HCID28486

Lithium ion

Li+

结构：CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC(=O)C(C)(C)C)cn2)C1

HCID66824167

未命名化合物

PRODUCTS

生成物

结构：CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1

HCID44205240

Baricitinib

C16H17N7O2S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5f4de9c16fbf455485627f216cadd564
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:1]([O:2][CH2:3][n:9]1[cH:10][cH:11][c:12]2[c:13]1[n:14][cH:15][n:16][c:17]2-[c:18]1[cH:19][n:20][n:21]([C:23]2([CH2:32][C:33]#[N:34])[CH2:24][N:25]([S:27](=[O:28])(=[O:29])[CH2:30][CH3:31])[CH2:26]2)[cH:22]1)(=[O:4])[C:5]([CH3:6])([CH3:7])[CH3:8].[CH3:39][C:40]#[N:41].[CH:42]([OH:43])([CH3:44])[CH3:45].[ClH:38].[Li+:37].[OH-:36].[OH2:35]>>[nH:9]1[cH:10][cH:11][c:12]2[c:13]1[n:14][cH:15][n:16][c:17]2-[c:18]1[cH:19][n:20][n:21]([C:23]2([CH2:32][C:33]#[N:34])[CH2:24][N:25]([S:27](=[O:28])(=[O:29])[CH2:30][CH3:31])[CH2:26]2)[cH:22]1