Isoreserpiline , CAS No.572-67-8

CAS: 572-67-8 Cat. No.: I1291882 EC 번호: 209-342-7 PubChem CID: 161345

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC

IUPAC Name

methyl (1S,15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

InChIKey

FGWJRZQNNZVCHR-HAHWVIBASA-N

INCHI

1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19-/m0/s1

이성체 SMILES

C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC

대체 CAS

572-67-8

PubChem CID

161345

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Yohimbine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Yohimbine alkaloids
• Alternative Parents: Corynanthean-type alkaloids Beta carbolines 3-alkylindoles Anisoles Aralkylamines Alkyl aryl ethers Piperidines Vinylogous esters Pyrroles Methyl esters Heteroaromatic compounds Enoate esters Trialkylamines Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 18-oxayohimban - Ajmalicine-skeleton - Corynanthean skeleton - Yohimbine alkaloid - Pyridoindole - Beta-carboline - 3-alkylindole - Indole or derivatives - Indole - Anisole - Aralkylamine - Alkyl aryl ether - Benzenoid - Piperidine - Heteroaromatic compound - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor.
• 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: 412.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 412.2 Da
• Monoisotopic Mass: 412.2 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 699.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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