Basic information
- CAS
523-01-3- Standard SMILES
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21- InChIKey
FBRKYRSUSJWLHH-HMHJJOSWSA-N- Molecular formula
- C29H38N2O4
- Average molar mass
- 478.6 g/mol
- Monoisotopic mass
- 478.2831577
Overview
O-Methylpsychotrine is a member of isoquinolines.
Names & identifiers
- Preferred name
- Methylpsychotrine
- IUPAC
- (2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
- English name
- Emetan, 1',2'-didehydro-6',7',10,11-tetramethoxy-
- Molecular formula
- C29H38N2O4
- Molecular weight
- 478.62302
Names & synonyms
O-MethylpsychotrineMethylpsychotrineMethylpsychotrin1',2'-Dehydroemetin523-01-3V7C64CD3BRO-methyl-psychotrineDTXSID70200318(2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine(2R,3R,11bS)-2-((6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo(a)quinolizineRefChem:167271DTXCID70122809
Show more names
1',2'-Didehydro-6',7',10,11-tetramethoxyemetan(2R,3R,11bS)-2-[(6,7-Dimethoxy-3,4-dihydroisoquinoline-1-yl)methyl]-3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzo[a]quinolizine(2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
208-339-8Emetan, 1',2'-didehydro-6',7',10,11-tetramethoxy-CHEMBL471812CHEBI:81067EINECS 208-339-8UNII-V7C64CD3BR2H-BENZO(A)QUINOLIZINE, 2-((3,4-DIHYDRO-6,7-DIMETHOXY-1-ISOQUINOLINYL)METHYL)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-, (2R,3R,11BS)-2H-Benzo[a]quinolizine, 2-[(3,4-dihydro-6,7-dimethoxy-1-isoquinolinyl)methyl]-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-, (2R,3R,11bS)-
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 731
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 123 · 123-4°C
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 C64CD3BR · V7C64CD3BR
- RIDADR
- 1544 · 1544
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 1544
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Applications
DescriptionPyman first obtained this alkaloid from the non-phenolic fraction of the total alkaloids remaining after the removal of Emetine (q.v.) as the hydrobromide. So far, it has only been found in Cephaelis Ipecacuanha (Brot) A. Rich. The alkaloid may be separated from the accompanying emetamine by virtue of the fact that it is removed first by dilute HCl or H2S04 from a mixture of the two bases in CHC13. It crystallizes from hot Et20 as colourless prisms and has [c:do + 43.2° (EtOH). The salts and derivatives crystallize well, e.g. the hydro bromide tetrahydrate, pale yellow needles, m.p. 190-200°C (dry); [α]D + 48.0° (H20); the sulphate which may be obtained as the monohydrate from EtOH or the heptahydrate from H20, m.p. 247°C (dry, dec.); [α]D + 54.1° (H20); hydrogen oxalate, m.p. 150-162°C (dec.); [α]D + 45.9° (H20) and the picrate, octagonal plates from Me2CO which melts over a wide range from 142-175°C. The alkaloid gives a green colour with Frohde's reagent and dilute aqueous solutions of its salts are fluorescent.
Suppliers2 total
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: O-Methylpsychotrine is a member of isoquinolines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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