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TURKESTERONE 20,22-ACETONIDE

Year of first isolation: 2015
Formula:C30H48O8
Molecular weight:536
Occurence in plants:
Ajuga turkestanica [Lamiaceae (alt. Labiatae)] » Images of Ajuga turkestanica Wikipedia: <br />
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Occurence in animals:
 
TURKESTERONE 20,22-ACETONIDE

STRUCTURE DESCRIPTORS

Canonical SMILES 
Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ]
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@@H](CCC(C)(C)O)OC(O1)(C)C)O)C)O)C » JSMol: View in 3D
IUPAC Name 
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
QGINLTGTQDHLBO-TVDJDKAKSA-N
InChIInChI=1S/C30H48O8/c1-25(2,35)10-9-23-29(7,38-26(3,4)37-23)22-8-11-30(36)17-13-18(31)16-12-19(32)20(33)14-27(16,5)24(17)21(34)15-28(22,30)6/h13,16,19-24,32-36H,8-12,14-15H2,1-7H3/t16-,19+,20-,21+,22-,23+,24+,27-,28+,29+,30+/m0/s1

MASS SPECTRUM

EI-MS m/z (relative intensity %)
HRESI-MS 559.32346 [M+Na]+, expected 559.32414 for C30H46O8Na
ESI-MS m/z 537 [M+H]+, 519 [MH - H2O]+, 483 [MH - 3H2O]+, 479 [MH - (CH3)2CO]+, 461 [MH - H2O - (CH3)2CO]+, 443 [MH - 2H2O - (CH3)2CO]+, 425 [MH - 3H2O - (CH3)2CO]+, 407 [MH - 4H2O - (CH3)2CO]+

CARBON NMR

PROTON NMR

D2O
0139.3
0269.4
0369.4
0433.7
0553.6
06*
07124.0
08167.3
0943.4
1040.3
1170.3
1243.6
1349.4
1486.3
1532.3
1622.9
1751.3
1819.6
1925.4
2087.1
2123.1
2284.4
2325.5
2442.5
2572.2
2629.7
2730.0
CH3-a28.1
CH3-b30.2
D2O
01-Ha1.40 (t, 13)
01-He2.48 (dd, 13.1, 4)
02-Ha4.09 (m, w1/2 = 10)
03-He4.09 (m, w1/2 = 10)
04-Ha1.74
04-He1.79
05-H2.31
07-H5.99 (d, 2.6)
09-H3.13 (dd, 8.8, 2.6)
11-Ha4.20 (m, w1/2 = 27)
12-Ha2.04
12-He2.23 (dd, 12.7, 6.1)
15-Ha2.05
15-Hb1.67
16-Ha1.96
16-Hb2.03
17-H2.32 (m)
18-Me0.82 (s)
19-Me1.09 (s)
21-Me1.27 (s)
22-H3.87 (dd, 6.4, 4)
23-Ha1.58
23-Hb1.58
24-Ha1.58
24-Hb1.71
26-Me1.247 (s)
27-Me1.251 (s)
CH3-a1.41 (s)
CH3-b1.49 (s)

PHYSICAL PROPERTIES

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

CHROMATOGRAPHY

HPLC
GLC
TLC
HPTLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationGUIBOUT, L. et al. (2015) Phytochemical Analysis 26, 293-300 Search more

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© Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Prague, Czech Republic
© Institut National de la Recherche Agronomique, Versailles, France
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