1-Methoxyberberium , CAS No.29133-52-6

CAS: 29133-52-6 Cat. No.: M1278396 PubChem CID: 3082297

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=C(C5=C(C=C4CC3)OCO5)OC)OC.[Cl-]
• IUPAC Name: 3,16,17-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride
• InChIKey: IBMPNZBFNHPRMY-UHFFFAOYSA-M
• INCHI: 1S/C21H20NO5.ClH/c1-23-16-5-4-12-8-15-18-13(6-7-22(15)10-14(12)19(16)24-2)9-17-20(21(18)25-3)27-11-26-17;/h4-5,8-10H,6-7,11H2,1-3H3;1H/q+1;/p-1
• 이성체 SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=C(C5=C(C=C4CC3)OCO5)OC)OC.[Cl-]
• 대체 CAS: 29133-52-6
• PubChem CID: 3082297
• MeSH 용어: 1-methoxy-berberium;1-methoxyberberium

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Protoberberine alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Protoberberine alkaloids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protoberberine alkaloids and derivatives
• Alternative Parents: Isoquinolines and derivatives Benzodioxoles Anisoles Alkyl aryl ethers Pyridinium derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protoberberine skeleton - Isoquinoline - Benzodioxole - Anisole - Alkyl aryl ether - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - Acetal - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic chloride salt - Organopnictogen compound - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton.
• 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

화학 및 물리적 특성

• 분자량: 401.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 401.103 Da
• Monoisotopic Mass: 401.103 Da
• Topological Polar Surface Area: 50.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 533.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3