Nifedipine
Numéro de catalogue B3420541
Poids moléculaire: 346.3 g/mol
Clé InChI: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Attention: Uniquement pour un usage de recherche. Non destiné à un usage humain ou vétérinaire.
Patent
US04784955
Procedure details
Nifedipine-isothiocyanate was also coupled to casein, ovalbumin and keyhole limpet hemocyanin using the procedures described above. An alternate procedure for the coupling of nifedipine-isothiocyanate to various proteins (i.e., bovine serum albumin, ovalbumin, casein and keyhole limpet hemocyanin) was to dissolve the protein (20 mg) in 2 ml of 100 mM sodium bicarbonate (pH 9.0) and then incubate with 0.8 mg of nifedipine-isothiocyanate (dissolved in ethanol to make the final concentration of ethanol in the incubation medium 38 percent) for 24 hours at 37° C. with shaking in the dark. This alternate procedure is useful for producing nifedipine conjugates at high protein concentrations.
Name
Nifedipine isothiocyanate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
nifedipine isothiocyanate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
nifedipine isothiocyanate
Quantity
0.8 mg
Type
reactant
Reaction Step Three
Name
Identifiers
|
REACTION_CXSMILES
|
[CH3:1][C:2]1[NH:7][C:6]([CH3:8])=[C:5]([C:9]([O:11][CH3:12])=[O:10])[CH:4]([C:13]2[CH:14]=[CH:15][CH:16]=[CH:17][C:18]=2[N+:19]([O-:21])=[O:20])[C:3]=1[C:22]([O:24][CH3:25])=[O:23].[N-]=C=S>C(=O)(O)[O-].[Na+].C(O)C>[CH3:1][C:2]1[NH:7][C:6]([CH3:8])=[C:5]([C:9]([O:11][CH3:12])=[O:10])[CH:4]([C:13]2[CH:14]=[CH:15][CH:16]=[CH:17][C:18]=2[N+:19]([O-:21])=[O:20])[C:3]=1[C:22]([O:24][CH3:25])=[O:23] |f:0.1,2.3|
|
Inputs
Step One
|
Name
|
Nifedipine isothiocyanate
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC1=C(C(C(=C(N1)C)C(=O)OC)C=2C=CC=CC2[N+](=O)[O-])C(=O)OC.[N-]=C=S
|
Step Two
|
Name
|
nifedipine isothiocyanate
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC1=C(C(C(=C(N1)C)C(=O)OC)C=2C=CC=CC2[N+](=O)[O-])C(=O)OC.[N-]=C=S
|
Step Three
|
Name
|
nifedipine isothiocyanate
|
|
Quantity
|
0.8 mg
|
|
Type
|
reactant
|
|
Smiles
|
CC1=C(C(C(=C(N1)C)C(=O)OC)C=2C=CC=CC2[N+](=O)[O-])C(=O)OC.[N-]=C=S
|
Step Four
|
Name
|
|
|
Quantity
|
2 mL
|
|
Type
|
solvent
|
|
Smiles
|
C([O-])(O)=O.[Na+]
|
Step Five
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
solvent
|
|
Smiles
|
C(C)O
|
Step Six
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
solvent
|
|
Smiles
|
C(C)O
|
Conditions
Stirring
|
Type
|
CUSTOM
|
|
Details
|
with shaking in the dark
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
for 24 hours
|
|
Duration
|
24 h
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
at 37° C.
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CC1=C(C(C(=C(N1)C)C(=O)OC)C=2C=CC=CC2[N+](=O)[O-])C(=O)OC
|
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. |
Patent
US04784955
Procedure details
Nifedipine-isothiocyanate was also coupled to casein, ovalbumin and keyhole limpet hemocyanin using the procedures described above. An alternate procedure for the coupling of nifedipine-isothiocyanate to various proteins (i.e., bovine serum albumin, ovalbumin, casein and keyhole limpet hemocyanin) was to dissolve the protein (20 mg) in 2 ml of 100 mM sodium bicarbonate (pH 9.0) and then incubate with 0.8 mg of nifedipine-isothiocyanate (dissolved in ethanol to make the final concentration of ethanol in the incubation medium 38 percent) for 24 hours at 37° C. with shaking in the dark. This alternate procedure is useful for producing nifedipine conjugates at high protein concentrations.
Name
Nifedipine isothiocyanate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
nifedipine isothiocyanate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
nifedipine isothiocyanate
Quantity
0.8 mg
Type
reactant
Reaction Step Three
Name
Identifiers
|
REACTION_CXSMILES
|
[CH3:1][C:2]1[NH:7][C:6]([CH3:8])=[C:5]([C:9]([O:11][CH3:12])=[O:10])[CH:4]([C:13]2[CH:14]=[CH:15][CH:16]=[CH:17][C:18]=2[N+:19]([O-:21])=[O:20])[C:3]=1[C:22]([O:24][CH3:25])=[O:23].[N-]=C=S>C(=O)(O)[O-].[Na+].C(O)C>[CH3:1][C:2]1[NH:7][C:6]([CH3:8])=[C:5]([C:9]([O:11][CH3:12])=[O:10])[CH:4]([C:13]2[CH:14]=[CH:15][CH:16]=[CH:17][C:18]=2[N+:19]([O-:21])=[O:20])[C:3]=1[C:22]([O:24][CH3:25])=[O:23] |f:0.1,2.3|
|
Inputs
Step One
|
Name
|
Nifedipine isothiocyanate
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC1=C(C(C(=C(N1)C)C(=O)OC)C=2C=CC=CC2[N+](=O)[O-])C(=O)OC.[N-]=C=S
|
Step Two
|
Name
|
nifedipine isothiocyanate
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC1=C(C(C(=C(N1)C)C(=O)OC)C=2C=CC=CC2[N+](=O)[O-])C(=O)OC.[N-]=C=S
|
Step Three
|
Name
|
nifedipine isothiocyanate
|
|
Quantity
|
0.8 mg
|
|
Type
|
reactant
|
|
Smiles
|
CC1=C(C(C(=C(N1)C)C(=O)OC)C=2C=CC=CC2[N+](=O)[O-])C(=O)OC.[N-]=C=S
|
Step Four
|
Name
|
|
|
Quantity
|
2 mL
|
|
Type
|
solvent
|
|
Smiles
|
C([O-])(O)=O.[Na+]
|
Step Five
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
solvent
|
|
Smiles
|
C(C)O
|
Step Six
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
solvent
|
|
Smiles
|
C(C)O
|
Conditions
Stirring
|
Type
|
CUSTOM
|
|
Details
|
with shaking in the dark
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
for 24 hours
|
|
Duration
|
24 h
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
at 37° C.
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CC1=C(C(C(=C(N1)C)C(=O)OC)C=2C=CC=CC2[N+](=O)[O-])C(=O)OC
|
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. |
