Risperidone-D5
Katalognummer B2424515
Molekulargewicht: 415.524
InChI-Schlüssel: RAPZEAPATHNIPO-SGEUAGPISA-N
Achtung: Nur für Forschungszwecke. Nicht für den menschlichen oder tierärztlichen Gebrauch.
Procedure details
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH2:33]1[CH2:34][CH2:35][NH:36][CH2:37][CH2:38]1.[CH:47]([OH:48])([CH3:49])[CH3:50].[Cl:16].[Cl:1][CH2:2][CH2:3][c:4]1[c:5]([CH3:15])[n:6][c:7]2[n:8]([c:9]1=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14]2.[F:17][c:18]1[cH:19][c:20]2[c:21]([c:22]([CH:25]3[CH2:26][CH2:27][NH:28][CH2:29][CH2:30]3)[n:23][o:24]2)[cH:31][cH:32]1.[I-:46].[K+:45].[Na+:39].[Na+:40].[O-:41][C:42](=[O:43])[O-:44]>>[CH2:2]([CH2:3][c:4]1[c:5]([CH3:15])[n:6][c:7]2[n:8]([c:9]1=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14]2)[N:28]1[CH2:27][CH2:26][CH:25]([c:22]2[c:21]3[c:20]([cH:19][c:18]([F:17])[cH:32][cH:31]3)[o:24][n:23]2)[CH2:30][CH2:29]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
C1CCNCC1
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CC(C)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cl
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCCl)CCCC2
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Fc1ccc2c(C3CCNCC3)noc2c1
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[I-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[K+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C([O-])[O-]
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
|
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
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH2:33]1[CH2:34][CH2:35][NH:36][CH2:37][CH2:38]1.[CH:47]([OH:48])([CH3:49])[CH3:50].[Cl:16].[Cl:1][CH2:2][CH2:3][c:4]1[c:5]([CH3:15])[n:6][c:7]2[n:8]([c:9]1=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14]2.[F:17][c:18]1[cH:19][c:20]2[c:21]([c:22]([CH:25]3[CH2:26][CH2:27][NH:28][CH2:29][CH2:30]3)[n:23][o:24]2)[cH:31][cH:32]1.[I-:46].[K+:45].[Na+:39].[Na+:40].[O-:41][C:42](=[O:43])[O-:44]>>[CH2:2]([CH2:3][c:4]1[c:5]([CH3:15])[n:6][c:7]2[n:8]([c:9]1=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14]2)[N:28]1[CH2:27][CH2:26][CH:25]([c:22]2[c:21]3[c:20]([cH:19][c:18]([F:17])[cH:32][cH:31]3)[o:24][n:23]2)[CH2:30][CH2:29]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
C1CCNCC1
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CC(C)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cl
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCCl)CCCC2
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Fc1ccc2c(C3CCNCC3)noc2c1
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[I-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[K+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C([O-])[O-]
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
|
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
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH2:33]1[CH2:34][CH2:35][NH:36][CH2:37][CH2:38]1.[CH:47]([OH:48])([CH3:49])[CH3:50].[Cl:16].[Cl:1][CH2:2][CH2:3][c:4]1[c:5]([CH3:15])[n:6][c:7]2[n:8]([c:9]1=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14]2.[F:17][c:18]1[cH:19][c:20]2[c:21]([c:22]([CH:25]3[CH2:26][CH2:27][NH:28][CH2:29][CH2:30]3)[n:23][o:24]2)[cH:31][cH:32]1.[I-:46].[K+:45].[Na+:39].[Na+:40].[O-:41][C:42](=[O:43])[O-:44]>>[CH2:2]([CH2:3][c:4]1[c:5]([CH3:15])[n:6][c:7]2[n:8]([c:9]1=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14]2)[N:28]1[CH2:27][CH2:26][CH:25]([c:22]2[c:21]3[c:20]([cH:19][c:18]([F:17])[cH:32][cH:31]3)[o:24][n:23]2)[CH2:30][CH2:29]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
C1CCNCC1
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CC(C)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cl
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCCl)CCCC2
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Fc1ccc2c(C3CCNCC3)noc2c1
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[I-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[K+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C([O-])[O-]
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
|
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. |
