Amitriptyline
カタログ番号 B1667244
:
50-48-6
分子量: 277.4 g/mol
InChIキー: KRMDCWKBEZIMAB-UHFFFAOYSA-N
注意: 研究専用です。人間または獣医用ではありません。
Patent
US06461600B1
Procedure details
0.750 gm amitriptyline hydrochloride USP, is wetted with 1.5 ml of ethoxy diglycol reagent, and stirred into 75 gm of the base cream prepared as per example 3 and triple milled. A cream-type preparation results which contains amitriptyline hydrochloride @ 10 mg/ml
[Compound]
Name
base
Quantity
75 g
Type
reactant
Reaction Step Three
Name
Identifiers
|
REACTION_CXSMILES
|
[CH3:1][N:2]([CH2:4][CH2:5][CH:6]=[C:7]1[C:17]2[CH:18]=[CH:19][CH:20]=[CH:21][C:16]=2[CH2:15][CH2:14][C:13]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]1=2)[CH3:3].Cl.CCOCCOCCO>>[CH3:1][N:2]([CH2:4][CH2:5][CH:6]=[C:7]1[C:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:13]=2[CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][C:17]1=2)[CH3:3] |f:0.1|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0.75 g
|
|
Type
|
reactant
|
|
Smiles
|
CN(C)CCC=C1C=2C=CC=CC2CCC3=C1C=CC=C3.Cl
|
Step Two
|
Name
|
|
|
Quantity
|
1.5 mL
|
|
Type
|
reactant
|
|
Smiles
|
CCOCCOCCO
|
Step Three
[Compound]
|
Name
|
base
|
|
Quantity
|
75 g
|
|
Type
|
reactant
|
|
Smiles
|
|
Step Four
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CN(C)CCC=C1C=2C=CC=CC2CCC3=C1C=CC=C3.Cl
|
Conditions
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
A cream-type preparation
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
results which
|
Outcomes
Product
|
Name
|
|
|
Type
|
|
|
Smiles
|
CN(C)CCC=C1C=2C=CC=CC2CCC3=C1C=CC=C3
|
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. |
