Basic information
- CAS
4758-99-0- Standard SMILES
C=C1C2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(C=[N+](CCO)C5)[C@@H]3C2)[C@@H]1O.[Cl-]- InChIKey
CTQGDDPQMCXQJW-WIXUTIBFSA-M- Molecular formula
- C22H34ClNO2
- Average molar mass
- 380 g/mol
- Monoisotopic mass
- 379.227807
Names & identifiers
- Preferred name
- Atisine, hydrochloride
- IUPAC
- (1S,2S,6R,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride
- English name
- DIHYDROATISINE HCl
- Molecular formula
- C22H34NO2.Cl
- Molecular weight
- 379.96
Names & synonyms
Atisine, hydrochlorideNSC15344Atisine hydochlorideNSC 15344NSC-15344NSC 296347Atidanium,17,20,21-tetradehydro-15-hydroxy-21-(2-hydroxyethyl)-4-methyl-, chloride, (15.beta.)-Atidanium, 16,17,20,21-tetradehydro-15-hydroxy-21-(2-hydroxyethyl)-4-methyl-, chloride, (15beta)-Atisinium chlorideDIHYDROATISINE HCl3H,7H-6a,9-Ethano-4,10b-propanobenz[h]isoquinolinium, 4,4a,5,6,8,9,10,10a-octahydro-7-hydroxy-2-(2-hydroxyethyl)-4-methyl-8-methylene-, chloride (1:1), (4R,4aR,6aS,7R,9S,10aS,10bS)-
Database identifiers
- CAS
4758-99-0- PubChem CID
- 73388
Properties
Computed structural properties
- Topological polar surface area
- 43.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 642
Physicochemical properties
- Melting point
- 311 · 311-312 °C (decomp)
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
UsesGuanfu base H (Atisinium chloride) is a diterpenoid alkaloid isolated from Aconitum coreanum and has antiplasmodial activity against the malarial Plasmodium falciparum strains TM4/8.2 (wild type) and K1CB1 with IC50 values of 4 μM and 3.6 μM, respectively[1][2].
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Related reactions
0 records
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Compound notes
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