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TURKESTERONE 22-ACETATE

Year of first isolation: 2015
Formula:C29H46O9
Molecular weight:538
Occurence in plants:
Ajuga turkestanica [Lamiaceae (alt. Labiatae)] » Images of Ajuga turkestanica Wikipedia: <br />
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Occurence in animals:
 
TURKESTERONE 22-ACETATE

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@](C)([C@@H](CCC(C)(C)O)OC(=O)C)O)O)C)O)C » JSMol: View in 3D
IUPAC Name 
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
JSZPYTWGCGPQIT-MWPSDTLYSA-N
InChIInChI=1S/C29H46O9/c1-15(30)38-23(8-9-25(2,3)35)28(6,36)22-7-10-29(37)17-12-18(31)16-11-19(32)20(33)13-26(16,4)24(17)21(34)14-27(22,29)5/h12,16,19-24,32-37H,7-11,13-14H2,1-6H3/t16-,19+,20-,21+,22-,23+,24+,26-,27+,28+,29+/m0/s1

MASS SPECTRUM

EI-MS m/z (relative intensity %)
HRESI-MS 561.30340 [M+Na]+, expected 561.30318 for C29H46O9Na
ESI-MS m/z 539 [M+H]+, 503 [MH - 2H2O]+, 485 [MH - 3H2O]+, 479 [MH - CH3COOH]+, 443 [MH - 2H2O - CH3COOH]+, 425 [MH - 3H2O - CH3COOH]+, 407 [MH - 4H2O - CH3COOH]+

CARBON NMR

PROTON NMR

D2O
0139.4
0269.6
0369.6
0433.9
0553.6
06211.0
07124.2
08167.9
0943.7
1041.3
1170.5
1243.9
1349.6
1487.2
1532.7
1622.6
1751.5
1820.0
1925.4
2079.3
2122.5
2282.3
2326.9
2441.9
2573.9
2630.0
2730.0
Ac-1´177.2
Ac-2´23.1
D2O
01-Ha1.40 (t, 13)
01-He2.48 (dd, 13.1, 4)
02-Ha4.10 (m, w1/2 = 11)
03-He4.10 (m, w1/2 = 11)
04-Ha1.74
04-He1.79
05-H2.31
07-H5.99 (d, 2.6)
09-H3.13 (dd, 8.8, 2.6)
11-Ha4.22 (m, w1/2 = 27, ddd, 10.8, 9, 6.1)
12-Ha2.07 (dd, 12.3, 12)
12-He2.27 (dd, 12.7, 6)
15-Ha2.06
15-Hb1.69
16-Ha1.89
16-Hb1.95
17-H2.35 (t, 9.7)
18-Me0.85 (s)
19-Me1.09 (s)
21-Me1.36 (s)
22-H4.85 (dd, 10.2, 1.5)
23-Ha1.54 (m)
23-Hb1.77 (m)
24-Ha1.46 (m)
24-Hb1.52 (m)
26-Me1.22 (s)
27-Me1.22 (s)
CH3-CO-2.174 (s)

PHYSICAL PROPERTIES

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

CHROMATOGRAPHY

TLC
HPTLC
HPLC
GLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

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

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