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CYATHSTERONE D

Year of first isolation: 2022
Formula:C28H46O7
Molecular weight:494
Occurence in plants:
Cyathula officinalis [Asteraceae] » Images of Cyathula officinalis Wikipedia: Cyathula officinalis [Asteraceae]
Occurence in animals:
 
CYATHSTERONE D

STRUCTURE DESCRIPTORS

Isomeric SMILES
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C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@]4([H])[C@](C)([C@H](O)[C@H](C)C[C@@H](C)CO)O)=O)([H])C[C@@H](O)[C@@H](O)C1 » JSMol: View in 3D
IUPAC Name(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2R,3R,4R,6R)-2,3,7-trihydroxy-4,6-dimethylheptan-2-yl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
PAIGRUWLMNEDEK-STFXAIAFSA-N
InChIInChI=1S/C28H46O7/c1-15(14-29)10-16(2)24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16-,17?,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1

MASS SPECTRUM

HR-ESI-MS (positive) 495.3318 [M+H]+ calculated for C28H47O7 495.3322

CARBON NMR

PROTON NMR

CD3OD
0136.0
0267.4
0367.2
0431.5
0550.5
06205.1
07120.8
08166.6
0933.8
1037.9
1120.0
1231.2
1348.5
1483.9
1530.5
1620.2
1749.0
1816.8
1923.1
2076.6
2119.6
2273.9
2330.0
2436.9
2541.1
2665.4
2711.0
2812.6
CD3OD
01-Ha1.41 (m)
01-He1.76 (dd, 13.4, 3.8)
02-Ha3.80 (dt, 11.9, 6.8, 3.7)
03-He3.92 (d, 2.6)
04-Ha1.73 (m)
04-He1.66 (dt, 14.3, 8.0, 3.9)
05-H2.35 (dd, 13.0, 4.2)
07-H5.78 (d, 2.1)
09-H3.13 (t, 7.6)
11-Ha1.86 (m)
11-He1.68 (m)
12-Ha1.85 (m)
12-He1.96 (m)
15-Ha1.95 (overlapped)
15-Hb1.58 (overlapped)
16-Ha2.31 (m)
16-Hb1.96 (m)
17-H2.33 (m)
18-Me0.87 (s)
19-Me0.94 (s)
21-Me1.15 (s)
22-H3.34 (dd, 9.3, 2)
23-H1.26 (m)
24-Ha1.33 (overlapped)
24-Hb1.24 (overlapped)
25-H1.56 (overlapped)
26-CH20H3.48 (dd, 10.7, 6.4); 3.34 (m)
27-Me0.83 (d, 7.0)
28-Me0.81 (d, 6.8)

PHYSICAL PROPERTIES

M.P.
[α]D25- 15.3 ° (c 0.02 ; MeOH)
IR (KBr) ν max (cm-1)3410, 2960, 2877, 1653, 1384, 1056, 878
UV (MeOH) λ max (log ε)248 (—) ;

CHROMATOGRAPHY

GLC
HPLC
TLC
HPTLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationYANG, L.F. et al. (2022) Phytochemistry 196, 113101 Search more

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