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[ CAS No. 546-43-0 ] {[proInfo.proName]}

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Chemical Structure| 546-43-0
Chemical Structure| 546-43-0
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Product Citations

Product Citations

Krueger, Nadine ; Kronenberger, Thales ; Xie, Hang , et al. DOI: PubMed ID:

Abstract: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has forced the development of direct-acting antiviral drugs due to the coronavirus disease 2019 (COVID-19) pandemic. The main protease of SARS-CoV-2 is a crucial enzyme that breaks down polyproteins synthesized from the viral RNA, making it a validated target for the development of SARS-CoV-2 therapeutics. New chem. phenotypes are frequently discovered in natural goods. In the current study, we used a fluorogenic assay to test a variety of natural products for their ability to inhibit SARS-CoV-2 Mpro. Several compounds were discovered to inhibit Mpro at low micromolar concentrations It was possible to crystallize robinetin together with SARS-CoV-2 Mpro, and the X-ray structure revealed covalent interaction with the protease's catalytic Cys145 site. Selected potent mols. also exhibited antiviral properties without cytotoxicity. Some of these powerful inhibitors might be utilized as lead compounds for future COVID-19 research.

Keywords: COVID-19 ; antivirals ; coronavirus ; covalent drugs ; dynamic light scattering ; inhibitors ; main protease ; natural products

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Product Details of [ 546-43-0 ]

CAS No. :546-43-0 MDL No. :MFCD00046915
Formula : C15H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 232.32 Pubchem ID :-
Synonyms :
Alant camphor;Inula camphor;AI3-31147;NSC 93131;NSC 333843;helenine;helenin;(+)-Alantolactone
Chemical Name :(3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylene-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one

Calculated chemistry of [ 546-43-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.95
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 3.35
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 3.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0904 mg/ml ; 0.000389 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0569 mg/ml ; 0.000245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.206 mg/ml ; 0.000885 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.19

Safety of [ 546-43-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 546-43-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 546-43-0 ]

[ 546-43-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 546-43-0 ]
  • [ 40285-97-0 ]
  • [ 58526-58-2 ]
  • 2
  • [ 129119-12-6 ]
  • [ 546-43-0 ]
  • [ 129119-13-7 ]
  • 3
  • [ 546-43-0 ]
  • [ 107439-71-4 ]
YieldReaction ConditionsOperation in experiment
94% With Perbenzoic acid; In dichloromethane; at 20℃; for 3h; <strong>[546-43-0]Alantolactone</strong> (2.0g, 8.6mmol) was dissolved in dichloromethane (10mL),To the above system was slowly added dropwise a solution of peroxybenzoic acid (2.1 g, 10.3 mmol) in dichloromethane (20 mL)Reaction at room temperature for 3 hours,Saturated aqueous sodium thiosulfate solution was quenched,The organic layer was washed with saturated aqueous sodium bicarbonate (20 mL x 3)Dry and concentrate,Purification by column chromatography (petroleum ether: ethyl acetate = 5: 2) gave Compound (I-III) (White solid, 2.0 g, yield 94%)
94% With Perbenzoic acid; In dichloromethane; at 20℃; for 3h; <strong>[546-43-0]Alantolactone</strong> (2.0g, 8.6mmol) was dissolved in dichloromethane (10mL),To the above system was slowly added dropwise a solution of peroxybenzoic acid (2.1 g, 10.3 mmol) in dichloromethane (20 mL)Reaction at room temperature for 3 hours,Saturated aqueous sodium thiosulfate solution was quenched,The organic layer was washed with saturated aqueous sodium bicarbonate (20 mL x 3)Dry and concentrate,Purification by column chromatography (petroleum ether: ethyl acetate = 5: 2) gave Compound (I-III) (White solid, 2.0 g, yield 94%)
94% With Perbenzoic acid; In dichloromethane; at 20℃; for 3h; <strong>[546-43-0]Alantolactone</strong> (2.0 g, 8.6 mmol) was dissolved in dichloromethane (10 mL).Slowly add peroxybenzoic acid (2.1 g, 10.3 mmol) to the above systema solution of dichloromethane (20 mL),Reaction at room temperature for 3 hours,Saturated aqueous sodium thiosulfate quenches the reaction,Organic layer saturatedWash with aqueous sodium bicarbonate solution (20 mL × 3),Dry and concentrated,Purification by column chromatography (petroleum ether:ethyl acetate=5:2) to give compound (I-III)(white solid, 2.0 g, yield 94%)
90% With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20℃; for 3h; <strong>[546-43-0]Alantolactone</strong>(2.0 g, 8.6 mmol) was dissolved in CH2Cl2 (10 mL). m-CPBA(2.1 g, 10 mmol) in dichloromethane (10 mL) was added dropwiseto this solution. The mixture was stirred at room temperature for3 h. Then the reaction mixture was diluted with 30 mL saturatedNa2S2O3 solution, washed with saturated NaHCO3 solution, driedover anhydrous Na2SO4, filtered, and evaporated to afford a crudeproduct, which was purified by column chromatography [petroleumetherEtOAc (5:2)] to obtain compound 3 as a white solid(1.9 g, 90%). mp 164-166 C. 1H NMR (400 MHz, CDCl3) delta (ppm) 6.40(s, 1H), 5.77 (s, 1H), 4.78e4.55 (m, 1H), 3.66 (dt, J 8.9, 2.8 Hz, 1H),2.89 (d, J 2.5 Hz, 1H), 1.92-1.64 (m, 3H), 1.59-1.28 (m, 6H), 1.11 (s,3H), 1.04 (dd, J 7.8, 2.1 Hz, 3H). 13C NMR (100 MHz, CDCl3) delta (ppm)169.5, 136.6, 123.6, 75.0, 67.4, 61.1, 39.4, 37.6, 37.3, 37.0, 32.5, 29.4,23.8, 18.0, 16.4. HR-MS (ESI) m/z: calcd for C15H20O3Na [M Na]271.1305, found 271.1306.

  • 4
  • [ 546-43-0 ]
  • [ 126686-70-2 ]
  • alantolactone-Cys(Boc)-Ala(OMe) adduct [ No CAS ]
  • 5
  • [ 546-43-0 ]
  • [ 126686-70-2 ]
  • alantolactone-Cys(Boc)-Ala(OMe) adduct [ No CAS ]
  • 6
  • [ 930-69-8 ]
  • [ 546-43-0 ]
  • [ 123489-73-6 ]
  • 7
  • [ 546-43-0 ]
  • 11,13-dihydroxyalantolactone [ No CAS ]
  • 9
  • [ 64-17-5 ]
  • [ 7664-41-7 ]
  • [ 546-43-0 ]
  • [ 33407-72-6 ]
  • 10
  • [ 64-19-7 ]
  • [ 546-43-0 ]
  • platinum [ No CAS ]
  • [ 58526-58-2 ]
  • 11
  • [ 141-78-6 ]
  • [ 546-43-0 ]
  • platinum [ No CAS ]
  • [ 58526-58-2 ]
  • 12
  • [ 546-43-0 ]
  • [ 40285-97-0 ]
  • 3,5,8a-trimethyl-decahydro-3H-naphtho[2,3-b]furan-2-one [ No CAS ]
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