Risperidone E-Oxime
货号 B8742190
分子量: 430.5 g/mol
InChI 键: BRCINVRBDDVLDW-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
|
[CH3:34][CH2:35][OH:36].[ClH:31].[F:1][c:2]1[c:3]([C:4](=[O:5])[CH:6]2[CH2:7][CH2:8][N:9]([CH2:12][CH2:13][c:14]3[c:15]([CH3:25])[n:16][c:17]4[n:18]([c:19]3=[O:20])[CH2:21][CH2:22][CH2:23][CH2:24]4)[CH2:10][CH2:11]2)[cH:26][cH:27][c:28]([F:30])[cH:29]1.[K+:38].[NH2:32][OH:33].[OH-:37].[cH:39]1[cH:40][cH:41][n:42][cH:43][cH:44]1>>[F:1][c:2]1[c:3]([C:4]([CH:6]2[CH2:7][CH2:8][N:9]([CH2:12][CH2:13][c:14]3[c:15]([CH3:25])[n:16][c:17]4[n:18]([c:19]3=[O:20])[CH2:21][CH2:22][CH2:23][CH2:24]4)[CH2:10][CH2:11]2)=[N:32][OH:33])[cH:26][cH:27][c:28]([F:30])[cH:29]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CCO
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cl
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3F)CC1)CCCC2
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[K+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
NO
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[OH-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
c1ccncc1
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCN1CCC(C(=NO)c3ccc(F)cc3F)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
Identifiers
|
REACTION_SMILES
|
[CH3:34][CH2:35][OH:36].[ClH:31].[F:1][c:2]1[c:3]([C:4](=[O:5])[CH:6]2[CH2:7][CH2:8][N:9]([CH2:12][CH2:13][c:14]3[c:15]([CH3:25])[n:16][c:17]4[n:18]([c:19]3=[O:20])[CH2:21][CH2:22][CH2:23][CH2:24]4)[CH2:10][CH2:11]2)[cH:26][cH:27][c:28]([F:30])[cH:29]1.[K+:38].[NH2:32][OH:33].[OH-:37].[cH:39]1[cH:40][cH:41][n:42][cH:43][cH:44]1>>[F:1][c:2]1[c:3]([C:4]([CH:6]2[CH2:7][CH2:8][N:9]([CH2:12][CH2:13][c:14]3[c:15]([CH3:25])[n:16][c:17]4[n:18]([c:19]3=[O:20])[CH2:21][CH2:22][CH2:23][CH2:24]4)[CH2:10][CH2:11]2)=[N:32][OH:33])[cH:26][cH:27][c:28]([F:30])[cH:29]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CCO
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cl
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3F)CC1)CCCC2
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[K+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
NO
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[OH-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
c1ccncc1
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cc1nc2n(c(=O)c1CCN1CCC(C(=NO)c3ccc(F)cc3F)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. |
