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SPECTASTERONE B

Year of first isolation: 2023
Formula:C29H44O8
Molecular weight:520
Occurence in plants:
Ajuga spectabilis [Lamiaceae (alt. Labiatae)] » Images of Ajuga spectabilis Wikipedia: Ajuga spectabilis [Lamiaceae (alt. Labiatae)]
Occurence in animals:
 
SPECTASTERONE B

STRUCTURE DESCRIPTORS

Isomeric SMILES
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C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@]4([C@](C)([C@H](O)[C@@H]5[C@@H](CC)[C@H](C)C(O5)=O)O)[H])=O)([H])C[C@@H](O)[C@@H](O)C1 » JSMol: View in 3D
IUPAC Name(3S,4S,5S)-5-((1R,2R)-1,2-dihydroxy-2-((2S,3R,5R,10R,13R,14S,17S)-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)propyl)-4-ethyl-3-methyldihydrofuran-2(3H)-one
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
QHMFBDXCUNQLMU-LVYYGNRBSA-N
InChIInChI=1S/C29H44O8/c1-6-15-14(2)25(34)37-23(15)24(33)28(5,35)22-8-10-29(36)17-11-19(30)18-12-20(31)21(32)13-26(18,3)16(17)7-9-27(22,29)4/h11,14-16,18,20-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16?,18-,20+,21-,22-,23-,24+,26+,27+,28+,29+/m0/s1

MASS SPECTRUM

HRESIMS (positive ion mode) m/z 521.3107 [M+H]+, calculated for C29H45O8+ 531.3109

CARBON NMR

PROTON NMR

CD3OD
0137.4
0268.7
0368.5
0432.9
0551.8
06206.4
07122.3
08167.6
0935.1
1039.3
1121.6
1251.1
1348.7
1485.2
1531.9
1621.6
1751.1
1818.0
1924.4
2078.1
2122.6
2273.3
2381.5
2443.8
2538.1
26183.8
2711.8
2819.7
2913.5
CD3OD
01-Ha1.79
01-Hb1.43 (dd,12.2, 13.6)
02-Ha3.84 (ddd, 3.3, 4.7, 12.2)
03-Ha3.95 (q, 3.3)
04-Ha1.70
04-Hb?
05-H2.39
07-H5.82 (d 2.6)
09-H3.16 (dd, 13.1, 4.8
11-Ha1.70
11-Hb1.84
12-Ha2.16 (td, 13.1, 4.8)
12-Hb1.92 (m)
14-H-
15-Ha1.60 (m)
15-Hb2.01
16-Ha1.70
16-Hb2.01
17-Ha2.39
18-Me0.91 (s)
19-Me0.97 (s)
20-H-
21-Me1.31 (s)
22-H3.51
23-H4.81 (d, 7.7)
24-H2.71
25-H2.71
26-Me-
27-Me1.31`
28-H1.60
29-Me1.02 (t, 7.3)

PHYSICAL PROPERTIES

M.P.— °C ;
[α]D25° (c ; MeOH)
IR (KBr) ν max (cm-1)
UV (MeOH) λ max (log ε)nm (-) ;

CHROMATOGRAPHY

 

BIOLOGICAL ACTIVITIES

 

REFERENCES

 

see Important notice
© 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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