Donepezil
Número de catálogo B133215
Peso molecular: 379.5 g/mol
Clave InChI: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Atención: Solo para uso de investigación. No para uso humano o veterinario.
Procedure details
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH3:38].[CH3:5][O:6][c:7]1[cH:8][c:9]2[c:28]([cH:29][c:30]1[O:31][CH3:32])[C:26](=[O:27])[CH:11]([CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([CH2:19][c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:17][CH2:18]1)[CH2:10]2.[OH:1][N+:2]([O-:3])=[O:4]>>[CH3:5][O:6][c:7]1[cH:8][c:9]2[c:28]([cH:29][c:30]1[O:31][CH3:32])[C:26](=[O:27])[CH:11]([CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([CH2:19][c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:17][CH2:18]1)[CH2:10]2.[O:1]=[N+:2]([O-:3])[O-:4]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CCOC(C)=O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=[N+]([O-])O
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
|
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
O=[N+]([O-])[O-]
|
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. |
Procedure details
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH3:38].[CH3:5][O:6][c:7]1[cH:8][c:9]2[c:28]([cH:29][c:30]1[O:31][CH3:32])[C:26](=[O:27])[CH:11]([CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([CH2:19][c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:17][CH2:18]1)[CH2:10]2.[OH:1][N+:2]([O-:3])=[O:4]>>[CH3:5][O:6][c:7]1[cH:8][c:9]2[c:28]([cH:29][c:30]1[O:31][CH3:32])[C:26](=[O:27])[CH:11]([CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([CH2:19][c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:17][CH2:18]1)[CH2:10]2.[O:1]=[N+:2]([O-:3])[O-:4]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CCOC(C)=O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=[N+]([O-])O
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
|
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
O=[N+]([O-])[O-]
|
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. |
Procedure details
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH3:38].[CH3:5][O:6][c:7]1[cH:8][c:9]2[c:28]([cH:29][c:30]1[O:31][CH3:32])[C:26](=[O:27])[CH:11]([CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([CH2:19][c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:17][CH2:18]1)[CH2:10]2.[OH:1][N+:2]([O-:3])=[O:4]>>[CH3:5][O:6][c:7]1[cH:8][c:9]2[c:28]([cH:29][c:30]1[O:31][CH3:32])[C:26](=[O:27])[CH:11]([CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([CH2:19][c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:17][CH2:18]1)[CH2:10]2.[O:1]=[N+:2]([O-:3])[O-:4]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CCOC(C)=O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=[N+]([O-])O
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
|
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
O=[N+]([O-])[O-]
|
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. |
