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SUPERECDYSONE A

Year of first isolation: 2023
Formula:C27H42O4
Molecular weight:430
Occurence in plants:
Dianthus superbus [Caryophyllaceae] » Images of Dianthus superbus Wikipedia: Dianthus superbus [Caryophyllaceae]
Occurence in animals:
 
SUPERECDYSONE A

STRUCTURE DESCRIPTORS

Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ]
C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@]4([H])[C@](C)(C5CCC(C)(C)O5)[H])=O)([H])C[C@@H](O)CC1 » JSMol: View in 3D
IUPAC Name(3S,5R,10R,13R,14S,17R)-17-((1S)-1-(5,5-dimethyltetrahydrofuran-2-yl)ethyl)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
CTKBYYKSXYHLOB-LAPFGNHISA-N
InChIInChI=1S/C27H42O4/c1-16(23-9-10-24(2,3)31-23)18-8-13-27(30)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30H,6-14H2,1-5H3/t16-,17-,18+,19?,21-,23?,25+,26+,27+/m0/s1

MASS SPECTRUM

HRESIMS (positive ion mode) m/z 453.2979 [M+Na]+ , calculated for C27H42O4Na+ 453.2981

CARBON NMR

PROTON NMR

CD3OD
0128.5
0227.7
0364.1
0431.9
0550.9
06205.5
07120.6
08167.1
0933.3
1036.4
1120.5
1230.8
1348.0
1484.0
1530.8
1625.9
1747.9
1815.4
1923.6
2037.8
2112.1
2280.6
2324.5
2438.6
2580.3
2628.1
2727.5
CD3OD
01-Ha1.47 (m)
01-Hb1.61 (m)
02-Ha1.68 (m)
02-He1.80 (m)
03-He4.00 (br, s)
04-Ha1.80 (m)
04-Hb1.58 (m)
05-H2.43 (dd, 12.1,4.1)
07-H5.82 (d, 2.1)
09-H3.16 (m)
11-Ha1.74 (m)
11-Hb1.61 (m)
12-Ha2.08 (m)
12-Hb1.77 (m)
15-Ha1.96 (m)
15-Hb1.60 (m)
16-Ha1.99 (m)
16-Hb1.52 (m)
17-H1.94 (m)
18-Me0.70 (s)
19-Me0.97 (s)
20-H1.85 (m)
21-Me0.91 (d, 6.4)
22-H4.10 (m)
23-Ha1.81 (m)
23-Hb1.76 (m)
24-Ha1.76 (m)
24-Hb1.72 (m)
26-Me1.25 (s)
27-Me1.25 (s)

PHYSICAL PROPERTIES

M.P.— °C ;
[α]D20° (c ; MeOH)
IR (KBr) ν max (cm-1)3410 (OH), 1650 (CYCLOHEXENONE)
UV (MeOH) λ max (log ε)243 nm (3.99) ;

CHROMATOGRAPHY

HPTLC
TLC
HPLC
GLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationHOU, X. et al. (2023) Phytochemistry 212, 113710 Search more

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© Université Pierre & Marie Curie, Paris 6, France
© Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Prague, Czech Republic
© Institut National de la Recherche Agronomique, Versailles, France
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