Crotaline - norme analytique, ≥98% , CAS No.315-22-0

CAS: 315-22-0 Cat. No.: C101555 Formule: C₁₆H₂₃NO₆ Poids moléculaire: 325.36 Beilstein Registry Number: 48732 Numéro CE: 628-506-2

QUALITÉ & PURETÉ Analytical standard, ≥98%

Synonyms

(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione|Monocrotaline

Storage

A l'abri de la lumière,A conserver à -20°C

Shipped In

Glacière + blocs de glace

Vue d’ensemble

La monocrotaline est un composé macrocyclique appartenant à la famille des alcaloïdes de la pyrrolizine. Cet ingrédient se trouve naturellement dans les haricots de caca de porc

Spécifications

Synonymes

(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione | Monocrotaline

Spécifications et pureté

norme analytique, ≥98%

Mécanismes biochimiques et physiologiques

La rotaline peut induire un syndrome vasculaire pulmonaire chez le rat. Ce composant est connu pour être toxique et peut provoquer une cirrhose, une hypertrophie du foie, un syndrome sinusal et une hypertrophie du ventricule droit

Application

Monocrotaline has been used in hydrochloric acid (HCl) injections to induce pulmonary hypertension in laboratory animals

Conditions de stockage de stockage

A l'abri de la lumière,A conserver à -20°C

Expédié en

Glacière + blocs de glace

Grade

Analytical standard

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528776057

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528776057

Sourires canoniques

CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

IUPAC Name

(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

InChIKey

QVCMHGGNRFRMAD-XFGHUUIASA-N

INCHI

1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

Isomères SMILES

C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

WGK Allemagne

3

RTECS

QB3140000

Numéro ONU

1544

Poids moléculaire

325.36

Beilstein

48732

Reaxy-Rn

628332

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=628332&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrrolizines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrrolizines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolizines
• Alternative Parents: N-alkylpyrrolidines Dicarboxylic acids and derivatives Tertiary alcohols Pyrrolines Trialkylamines Lactones Carboxylic acid esters Amino acids and derivatives 1,2-diols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolizine - Dicarboxylic acid or derivatives - N-alkylpyrrolidine - Pyrrolidine - Pyrroline - Tertiary alcohol - 1,2-diol - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Oxacycle - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolizines. These are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
• External Descriptors: Pyrrolizidine 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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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive；Moisture Sensitive
• Point de fusion (°C): 204°C
• Poids moléculaire: 325.360 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 325.153 Da
• Monoisotopic Mass: 325.153 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 575.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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