Grundinformationen
- Standard-SMILES
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O- InChIKey
INYYVPJSBIVGPH-QHRIQVFBSA-N- Summenformel
- C19H23NO4
- Durchschnittliche Molmasse
- 329,4 g/mol
- Monoisotopische Masse
- 329,16270822
Überblick
Sinomenine is a morphinane alkaloid.
Namen und Bezeichner
- Bevorzugter Name
- Sinomenine
- IUPAC
- (1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
- Englischer Name
- Sinomenine
- Summenformel
- C19H23NO4
- Molmasse
- 329.39
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
115-53-7- PubChem CID
- 5459308
- DTXSID
DTXSID00871595- ChEMBL
CHEMBL248095- ChEBI
CHEBI:9163- UNII
- 63LT81K70N
- EC Number
- 204-094-6
- Nikkaji
- J5.269H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 59 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 24
- Formalladung
- 0
- Komplexität
- 562
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 180 °C · 180 °C (dec.)(lit.)
- Siedepunkt
- 466.98 °C · 466.98°C (rough estimate)
- Dichte
- 1.2012 · 1.2012 (rough estimate)
- Brechungsindex
- 1.5 · 1.5000 (estimate)
- storage temp.
- 4 °C · Store at +4°C
- Löslichkeit
- 65 mg/mL · Soluble to 65 mg/mL (197.33 mM) in DMSO
- Aggregatzustand
- Solid
- pka
- 9.72 · 9.72±0.40(Predicted)
- Farbe
- White to off-white
- Merck
- 13 · 13,8620
- InChI
- InChI=1/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/s3
- InChIKey
- YMEVIMJAUHZFMW-VUIDNZEBSA-N
- SMILES
- [C@@]123CCN(C)[C@@H](CC4=CC=C(OC)C(O)=C14)[C@@]2([H])C=C(OC)C(=O)C3 |&1:0,5,16,r|
- LogP
- 1.245 · 1.245 (est)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Sicherheitsdaten
- F
- 9
- wgk
- 3
- ridadr
- 1544
- hs_code
- 29399990
- RTECS-Nr.
- QD2170000
- risk_code
- 45-46-23/24/25-36/37/38-20/21/22-48/20/22-40-22-63
- Toxizität
- LD50 orally in mice: 580 mg/kg (Fu)
- hazard_code
- T,Xn
- safety_code
- 53-22-26-36/37/39-45-36/37-24/25
- hazard_class
- 6.1(b)
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 4 OralCarc. 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT RE 1STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Anwendungen
BeschreibungIsolated by Ohta from Cocculus diversifolius DC., this alkaloid forms colourless crystals from MeOH. It is stated to possess a powerful reflex action and to be aspasm stimulant, finally causing paralysis and death in toxic doses. It is also said to suppress the hypotensive action of dihydroxyphenylethanolethylamine.
HistoryThe chemical structure of sinomenine is composed of four rings, A, B, C, and D, similar to the structure of morphine. Ring A is a benzene ring, and ring B is a half-chair-shaped, six-member ring. The C ring is a twisted-chair-type, sixmember ring that has an a, β-unsaturated ketone structure attached to the B ring. The D ring is a nitrogen-containing, sixmember ring under the B ring. Its structure is shown below; the current structural modification of sinomenine is mainly focused on the A/C active group. Based on the transformation of the A ring, it was found that the 1-substituted formyl derivative of sinomenine showed the strongest inhibitory effect on the inflammatory response of the mouse ear. The 4-substituted p-chlorobenzoyl-sinomenine has the strongest anti-inflammatory and analgesic activity. The biotransformation and chemical synthesis were also used to prepare the di-sinomenine derivatives linked by carbon and carbon, which was stronger than that of sinomenine and had a strong inhibitory effect on cell inflammatory factors. Sinomenine derivatives of the C ring with a pyrazine ring have a strong inhibitory effect on T, B lymphocyte proliferation reaction, which can be used for the preparation of immunomodulatory drugs. The transformation of C ring carbonyl yielded a series of shift alkali derivatives, with strong anti-inflammatory and analgesic effects. These attempts are important for the development of new drugs.
Verwendenweak abortifacient, immunosuppressant, analgesic, antiinflammatory; LD50 (po) 580 mg/kg; (ip) 285 mg/kg(mouse)
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