Rosiglitazone
货号 B1679542
分子量: 357.4 g/mol
InChI 键: YASAKCUCGLMORW-UHFFFAOYSA-N
注意: 仅供研究使用。不适用于人类或兽医用途。
Procedure details
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH3:1][S:2]([OH:3])(=[O:4])=[O:5].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH3:36].[CH3:6][N:7]([c:8]1[n:9][cH:10][cH:11][cH:12][cH:13]1)[CH2:14][CH2:15][O:16][c:17]1[cH:18][cH:19][c:20]([CH2:21][CH:22]2[C:23](=[O:28])[NH:24][C:25](=[O:27])[S:26]2)[cH:29][cH:30]1>>[CH3:1][S:2](=[O:3])(=[O:4])[OH:5].[CH3:6][N:7]([c:8]1[n:9][cH:10][cH:11][cH:12][cH:13]1)[CH2:14][CH2:15][O:16][c:17]1[cH:18][cH:19][c:20]([CH2:21][CH:22]2[C:23](=[O:28])[NH:24][C:25](=[O:27])[S:26]2)[cH:29][cH:30]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CS(=O)(=O)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CCOC(C)=O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CS(=O)(=O)O
|
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
