(6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate
Grundinformationen
- CAS
17659-49-3- Standard-SMILES
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2- InChIKey
WTQYWNWRJNXDEG-UHFFFAOYSA-N- Summenformel
- C17H23NO4
- Durchschnittliche Molmasse
- 305,4 g/mol
- Monoisotopische Masse
- 305,16270821
Namen und Bezeichner
- Bevorzugter Name
- (6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate
- IUPAC
- (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
- Englischer Name
- Anisodamine
- Summenformel
- C17H23NO4
- Molmasse
- 305.37
Namen und Synonyme
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate(6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl 3-hydroxy-2-phenylpropanoateRefChem:405056977-449-2racanisodamine17659-49-3RaceanisodamineMFCD037646017beta-Hydroxyhyoscyamine6-Hydroxy hyoscyamine
Weitere Namen anzeigen
654、654-2ANISODAMINELAnisodaMineANISODAMINE USP/EP/BPAnisodamine IntermediateRacanisodamine (Standard)Racanisodamine, 10 mM in DMSOHyoscyamine Sulfate Impurity 8Tropic acid 6-hydroxy-3-tropanyl ester
(-)-AnisodamineAKOS005388168NCGC00095248-02CS-0018553SR-01000161872rac-Anisodamine[(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate7(c)micro-hydroxyhyoscyamine
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 70 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 396
Experimentelle und physikochemische Eigenschaften
Kovats Retention Index
2484.2；2332
2335
Collision Cross Section170.9 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated]
Physikochemische Eigenschaften
- Schmelzpunkt
- 106 · 106-109°C
- Siedepunkt
- 474.6 · 474.6±45.0 °C(Predicted)
- Dichte
- 1.27 · 1.27
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 14.12 · 14.12±0.10(Predicted)
- Farbe
- White
- InChI
- InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15+,16+/s3
- InChIKey
- WTQYWNWRJNXDEG-FUSWRVNVNA-N
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2 (100%)
Sicherheitsdaten
- hs_code
- 29399990
Chemie und Industrie
Anwendungen
BeschreibungAmisodamine is a kind of alkaloid which is mainly living in anisodus tanguticus, which is a M receptor just like Atropine. It is a kind of traditional Chinese medicine which comes from the “National assembly of Chinese Herbal medicine”, and it is the alias of zangjia registered in “Chines herbal medicine summary of shan gan ning qing”. It is a perennial root herb that lives in the bottom slope in the eastern Tibet, Qinghai Province, the Southern GanSu Province, the western SiChuan Province, the northwestward YunNan Province. Since the sources is scare, racemic form of raceanisodamine is the main drug in clinic.
HistoryIt is the traditional Chinese medicine and the rich folk herbs that create favorable conditions to look for and develop good medicine. Dated from ancient times, anisodus tanguticus used to the treatment of pain. Unfortunately, it can lead to atropine poisoning resulted from large dosage. When found the adverse effects, research made analysis and finally discovered six kinds of ramifications. Besides, they found two types alkaloid anisodamine and anisodine. Compared with atropine, anisodamen has one more hydroxy in tropic ring and named “654”.
Verwendenanticholinergic, antispasmodic
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