Risperidone-D5
カタログ番号 B2424515
分子量: 415.524
InChIキー: RAPZEAPATHNIPO-SGEUAGPISA-N
注意: 研究専用です。人間または獣医用ではありません。
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. |
