Rosiglitazone
Numéro de catalogue B1679542
Poids moléculaire: 357.4 g/mol
Clé InChI: YASAKCUCGLMORW-UHFFFAOYSA-N
Attention: Uniquement pour un usage de recherche. Non destiné à un usage humain ou vétérinaire.
Procedure details
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
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REACTION_SMILES
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[CH3:1][S:2]([OH:3])(=[O:4])=[O: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.[O:31]1[CH2:32][CH2:33][CH2:34][CH2:35]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
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Inputs
Step One
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Name
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|
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Quantity
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Extracted from reaction SMILES
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Type
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reactant
|
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Smiles
|
CS(=O)(=O)O
|
|
Name
|
|
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Quantity
|
Extracted from reaction SMILES
|
|
Type
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reactant
|
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Smiles
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CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
|
|
Name
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|
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Quantity
|
Extracted from reaction SMILES
|
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Type
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reactant
|
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Smiles
|
C1CCOC1
|
Outcomes
Product
|
Name
|
|
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Type
|
product
|
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Smiles
|
CS(=O)(=O)O
|
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Name
|
|
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Type
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product
|
|
Smiles
|
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
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Source
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Source
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Open Reaction Database (ORD) |
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Description
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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. |
