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SPECTASTERONE A

Year of first isolation: 2023
Formula:C27H44O9
Molecular weight:512
Occurence in plants:
Ajuga spectabilis [Lamiaceae (alt. Labiatae)] » Images of Ajuga spectabilis Wikipedia: Ajuga spectabilis [Lamiaceae (alt. Labiatae)]
Occurence in animals:
 
SPECTASTERONE A

STRUCTURE DESCRIPTORS

Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ]
C[C@@]12[C@@](C(CC([C@@]3(O)[C@@]4(C)[C@]([C@](C)([C@H](O)CCC(C)C)O)([H])CC3)C2[C@H](O)C4=O)=O)(O)C[C@@H](O)[C@@H](O)C1 » JSMol: View in 3D
IUPAC Name (2S,3R,5S,10R,11S,13R,14R,17S)-17-((2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl)-2,3,5,11,14-pentahydroxy-10,13-dimethyltetradecahydro-6H-cyclopenta[a]phenanthrene-6,12(7H)-dione
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
ANZLYZLMZKPPID-RPPZASGESA-N
InChIInChI=1S/C27H44O9/c1-13(2)6-7-18(30)25(5,34)17-8-9-26(35)14-10-19(31)27(36)12-16(29)15(28)11-23(27,3)20(14)21(32)22(33)24(17,26)4/h13-18,20-21,28-30,32,34-36H,6-12H2,1-5H3/t14?,15-,16+,17-,18+,20?,21-,23+,24-,25+,26+,27+/m0/s1

MASS SPECTRUM

HRESIMS (positive ion mode) m/z 513.3063 [M+H]+, calculated for C27H45O9+ 513.3058

CARBON NMR

PROTON NMR

CD3OD
0136.3
0268.5
0370.9
0437.3
0582.8
06212.9
0738.7
0840.3
0949.6
1048.1
1173.3
12213.7
1362.2
1489.0
1532.7
1621.5
1744.8
1817.7
1918.4
2077.2
2121.0
2278.2
2330.6
2437.7
2529.3
2623.5
2722.8
CD3OD
01-Ha2.32 (dd, 13.6, 4.6)
01-Hb1.74
02-Ha4.16 (ddd, 3.1, 4.6, 12.1)
03-Ha3.96 (br q, 3.1)
04-Ha2.30 (dd, 13.1, 4.2)
04-Hb1.77
05-H-
07-Ha2.69 (t, 13.3)
07-Hb2.29 (dd, 3.1, 13.3)
08-H2.54
09-H2.54
11-Ha~ 2.34
11-Hb~ 2.34
12-Ha-
12-Hb-
14-Hb-
15-Ha1.79 (m)
15-Hb1.54 (m)
16-Ha1.74
16-Hb2.04 (m)
17-Ha2.95 (t, 9.5)
18-Me1.29 (s)
19-Me1.07 (s)
20-H-
21-Me1.14 (s)
22-H3.31
23-H1.67 (m), 1.33 (m)
24-H1.48 (m), 1.24 (m)
25-H1.58 (m)
26-Me0.94 (d, 2.4)
27-Me0.93 (d, 2.4)

PHYSICAL PROPERTIES

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

CHROMATOGRAPHY

HPTLC
TLC
HPLC
GLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationPARK, I. et al. (2023) ACS Omega 8, 26191-26200 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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