Humantenmine - Moligand™,≥98% , CAS No.82354-38-9

CAS: 82354-38-9 Cat. No.: G664334 Summenformel: C₁₉H₂₂N₂O₃ Molekulargewicht: 326.39

GRADE & PURITY Moligand™, ≥98%

Synonyms

(3S,3'R,3a'S,6'R,8a'S)-2'-Ethyl-1-methoxy-3a',4',8',8a'-tetrahydro-3'H,6'H-spiro[indoline-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2-one | Gelsenicine

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Übersicht

Humantenmine, a newalkaloid isolated from Gelsemium elegan Banth in China, has the potential for pain and rheumatic arthritis treatment.

Specifications

Synonyme

(3S,3'R,3a'S,6'R,8a'S)-2'-Ethyl-1-methoxy-3a',4',8',8a'-tetrahydro-3'H,6'H-spiro[indoline-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2-one | Gelsenicine

Spezifikationen & Reinheit

Moligand™,≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
• IUPAC Name: (1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
• InChIKey: BIGABVPVCRHEES-NWPJSNQLSA-N
• INCHI: 1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1
• Isomere SMILES: CCC1=N[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC
• Alternative CAS-Nummer: 82354-38-9
• MeSH-Eintrag: humantenmine
• Molekulargewicht: 326.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Oxepanes Oxanes Benzenoids Pyrrolines Ketimines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Carboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Oxepane - Oxane - Benzenoid - Pyrroline - Ketimine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Imine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Molekulargewicht: 326.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 326.163 Da
• Monoisotopic Mass: 326.163 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 591.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1