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24-O-ACETYL-EPI-ABUTASTERONE

Year of first isolation: 2017
Formula:C29H46O9
Molecular weight:538
Occurence in plants:
Serratula chinensis [Asteraceae] » Images of Serratula chinensis Wikipedia: Serratula chinensis [Asteraceae]
Occurence in animals:
 
24-O-ACETYL-EPI-ABUTASTERONE

STRUCTURE DESCRIPTORS

Canonical SMILES 
Isomeric SMILES
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C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)C[C@H](C(C)(C)O)OC(=O)C)O)O)C)C » JSMol: View in 3D
IUPAC Name(3R,5R,6R)-2,5,6-trihydroxy-2-methyl-6-((2S,3R,5R,9R,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)heptan-3-yl acetate
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
ZUZLCBCDCHXDBV-RFNGHESCSA-N
InChIInChI=1S/C29H46O9/c1-15(30)38-24(25(2,3)35)13-23(34)28(6,36)22-8-10-29(37)17-11-19(31)18-12-20(32)21(33)14-26(18,4)16(17)7-9-27(22,29)5/h11,16,18,20-24,32-37H,7-10,12-14H2,1-6H3/t16-,18-,20+,21-,22-,23+,24+,26+,27+,28+,29+/m0/s1

MASS SPECTRUM

HRESI-MS561.3045 [M+Na]+, calculated 561.3034 for C29H46O9Na

CARBON NMR

PROTON NMR

CD3OD
0137.4
0268.7
0368.5
0432.8
0551.8
06206.2
07121.8
08167.9
0935.1
1039.3
1121.5
1232.5
1348.5
1485.2
1531.8
1621.3
1750.4
1818.1
1924.4
2077.6
2121.0
2273.8
2333.1
2478.7
2572.7
2626.0
2726.0
Ac 1´173.0
Ac 2´21.0
CD3OD
01-Ha1.44
01-He1.80
02-Ha3.84
03-He3.96 (br, s)
04-Ha1.72
04-He1.72
05-H2.40 (dd, 13.0, 4.5)
07-H5.82 (d, 2.5)
09-H3.17
11-Ha1.70
11-He1.81
12-Ha2.14
12-He1.77
15-Ha1.61
15-Hb1.96
16-Ha1.98
16-Hb1.72
17-H2.35 (t, 9.5)
18-Me0.90 (s)
19-Me0.98 (s)
21-Me1.20 (s)
22-H3.31
23-Ha1.76
23-Hb1.57
24-H5.09 (dd, 10.5, 1.5)
26-Me1.21 (s)
27-Me1.19 (s)
CH3-CO2.11 (s)

PHYSICAL PROPERTIES

M.P.°C ;
[α]D25+ 45.4 ° (c 0.01; MeOH)
IR (KBr) ν max (cm-1)3420, 2964, 2929, 1713, 1648, 1383, 1054
UV (MeOH) λ max (log ε)242 () ;

CHROMATOGRAPHY

HPLC
HPTLC
GLC
TLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationZHANG, Z.-Y. et al. (2017) J. Asian Nat. Prod. Res. 19, 208-214 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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