코클로린 - 몰리건드™, ≥98% , CAS No.486-39-5

CAS: 486-39-5 Cat. No.: C696046 분자식: C₁₇H₁₉NO₃ 분자량: 285.34

등급 & 순도 Moligand™, ≥98%

Synonyms

(S)-1-(4-하이드록시벤질)-6-메톡시-1,2,3,4-테트라하이드로이소퀴놀린-7-올 | (1S)-1-(4-하이드록시벤질)-6-메톡시-1,2,3,4-테트라하이드로이소퀴놀린-7-올 | (-)-코클라우린 | (S)-코클로라린

Storage

20°C에서 보관

Shipped In

아이스 박스 + 아이스 패드

사양

동의어

(S)-1-(4-하이드록시벤질)-6-메톡시-1,2,3,4-테트라하이드로이소퀴놀린-7-올 | (1S)-1-(4-하이드록시벤질)-6-메톡시-1,2,3,4-테트라하이드로이소퀴놀린-7-올 | (-)-코클라우린 | (S)-코클로라린

사양 및 순도

몰리건드™, ≥98%

생화학 및 생리적 메커니즘

코클라우린은 사르코페탈룸 하비야눔에서 분리할 수 있는 테트라하이드로이소퀴놀린 알칼로이드의 일종입니다. 코클라우린은 니코틴성 아세틸콜린 수용체(nAChR) 길항제입니다.

보관 조건

20°C에서 보관

배송

아이스 박스 + 아이스 패드

등급

Moligand™

순수함

≥98%

이름과 식별자

Pubchem Sid

528775645

정식 스마일

COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O

IUPAC Name

(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

InChIKey

LVVKXRQZSRUVPY-HNNXBMFYSA-N

INCHI

1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1

이성체 SMILES

COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O

대체 CAS

486-39-5

MeSH 용어

1(R)-coclaurine;coclaurine;coclaurine, (+-)-isomer;coclaurine, (R)-isomer

분자량

285.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Tetrahydroisoquinolines Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Ether - Secondary aliphatic amine - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• 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

관련 대상(인간)

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 분자량: 285.340 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 285.136 Da
• Monoisotopic Mass: 285.136 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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