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CYASTERONE EPIMER

Year of first isolation: 2022
Formula:C29H44O8
Molecular weight:520
Occurence in plants:
Ajuga decumbens [Lamiaceae (alt. Labiatae)] » Images of Ajuga decumbens Wikipedia: Ajuga decumbens [Lamiaceae (alt. Labiatae)]
Occurence in animals:
 
CYASTERONE EPIMER

STRUCTURE DESCRIPTORS

Isomeric SMILES
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O[C@@H]1[C@H](O)C[C@]2(C)[C@](C(C=C3[C@@]2([H])CC[C@]4(C)[C@]3(O)CC[C@H]4[C@@](O)(C)[C@@H](O)C[C@]5([H])[C@@H](C)C(O[C@H]5C)=O)=O)([H])C1 » JSMol: View in 3D
IUPAC Name(3R,4R,5S)-4-((2S,3S)-2,3-dihydroxy-3-((2R,3S,5S,9S,10S,13S,14R,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl)-3,5-dimethyldihydrofuran-2(3H)-one
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
NEFYSBQJYCICOG-OTFJRSPLSA-N
InChIInChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m1/s1

MASS SPECTRUM

EI-MS m/z (relative intensity %)
CI-MS (NH3) m/z  
HRESIMS (positive ion mode) m/z 543.2928 [M+Na]+, calc. 543.2928

CARBON NMR

PROTON NMR

DMSO-d6
0137.1
0267.3
0367.1
0432.1
0550.6
06203.5
07121.1
08165.8
0933.7
1038.2
1120.6
1230.9
1347.5
1483.5
1531.4
1620.7
1749.1
1817.7
1924.4
2076.2
2121.2
2273.9
2320.8
2448.3
2542.0
26179.5
2715.8
2879.9
2919.6
DMSO-d6
01-Ha1.23 (m)
01-Hb1.55 (m)
02-Ha3.75 (s)
03-He3.60 (m)
04-Ha1.57 (m)
04-Hb1.48 (m)
05-H2.21 (m)
07-H5.63 (d, 2.4)
09-H3.00 (m)
11-Ha1.84 (m)
11-Hb1.76 (m)
12-Ha1.82 (m)
12-Hb1.75 (m)
15-Ha2.01 (m)
15-Hb1.71 (m)
16-Ha1.98 (m)
16-Hb1.86 (m)
17-H2.19 (m)
18-Me0.76 (s)
19-Me0.83 (s)
21-Me1.07 (s)
22-H3.32 (dd, 10.2, 5.1)
23-Ha1.56 (m)
23-Hb1.49 (m)
24-H1.89 (m)
25-H2.44 (m)
27-Me1.17 (d, 7.1)
28-H4.15(m)
29-Me1.32 (d, 6.1)

PHYSICAL PROPERTIES

M.P.– °C;
[α]D20– (c ; MeOH)
IR (KBr) ν max (cm-1)
UV (MeOH) λ max (log ε)nm (-) ; –

CHROMATOGRAPHY

TLC
HPTLC
HPLC
GLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationOLATUNDE, O.Z. et al. (2022) Steroids 186, article 109089 Search more

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