Mesembrenone , CAS No.468-54-2

CAS: 468-54-2 Cat. No.: M668152 分子式: C₁₇H₂₁NO₃ 分子量: 287.35 PubChem CID: 216272

Synonyms

Mesembrenone|(+)-Mesembrenone|Mesembrenone, (+)-|(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one|(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-one|6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR-cis)-|(+)-Mesembrenine|SureCN226088|3a-(3,4-Dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-6H-indol-6-one (3aR-cis)-|(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,3a,7,7a-hexahydro-6H-indol-6-one|(3AR,7AS)-3A-(3,4-DIMETHOXYPHENYL)-1,2,3,3A,7,7A-HEXAHYDRO-1-METHYL-6H-INDOL-6-ONE|6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR,7aS)-

Storage

Room temperature

仕様

同義語

Mesembrenone | (+)-Mesembrenone | Mesembrenone, (+)- | (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one | (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-one | 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR-cis)- | (+)-Mesembrenine | SureCN226088 | もっと見る

保管条件

Room temperature

製品の性質

ALogP

2.2

名前と識別子

カノニカル・スマイル

CN1CCC2(C1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC

IUPAC Name

(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one

InChIKey

HDNHBCSWFYFPAN-IRXDYDNUSA-N

INCHI

1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1

異性体SMILES

CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC

PubChem CID

216272

分子量

287.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Dimethoxybenzenes Indoles and derivatives Phenoxy compounds Anisoles Cyclohexenones Aralkylamines Alkyl aryl ethers N-alkylpyrrolidines Pyrroles Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrolidine - Dimethoxybenzene - O-dimethoxybenzene - Indole or derivatives - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Cyclohexenone - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrole - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Ether - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• External Descriptors: Isoquinoline alkaloids

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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作用メカニズム

化学的性質と物理的性質

• 分子量: 287.350 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 287.152 Da
• Monoisotopic Mass: 287.152 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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