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20,26-DIHYDROXYECDYSONE 3,22-DIACETATE

Year of first isolation: 2004
Formula:C31H48O10
Molecular weight:580
Occurence in plants:
Silene viridiflora [Caryophyllaceae] » Images of Silene viridiflora Wikipedia: <br />
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Occurence in animals:
 
20,26-DIHYDROXYECDYSONE 3,22-DIACETATE

STRUCTURE DESCRIPTORS

Canonical SMILES 
Isomeric SMILES
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C1[C@]2([C@@H](C[C@H]([C@H]1O)OC(=O)C)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(CO)(C)O)OC(=O)C)O)O)C)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H]([C@H]1O)OC(=O)C)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CC[C@@](CO)(C)O)OC(=O)C)O)O)C)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H]([C@H]1O)OC(=O)C)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CC[C@](CO)(C)O)OC(=O)C)O)O)C)C » JSMol: View in 3D
IUPAC Name 
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
XJCARXXJIYTSQO-UTEQHMBXSA-N
InChIInChI=1S/C31H48O10/c1-17(33)40-24-14-21-22(35)13-20-19(28(21,4)15-23(24)36)7-11-29(5)25(8-12-31(20,29)39)30(6,38)26(41-18(2)34)9-10-27(3,37)16-32/h13,19,21,23-26,32,36-39H,7-12,14-16H2,1-6H3/t19-,21-,23-,24+,25-,26+,27?,28+,29+,30+,31+/m0/s1

MASS SPECTRUM

EI-MS m/z (relative intensity %)
FAB-MS m/z603.3 [M+Na]+, 581.3 [M+H]+, 563.3 [M+H-H2O]+
CI-MS (NH3) m/z682, 664, 640, 622, 598, 580, 562, 556, 538, 520, 502, 496, 478, 461, 443, 422, 404, 236, 218, 192 174, 136, 132, 77

CARBON NMR

PROTON NMR

D2O
0139.0
0268.5
0373.9
04n.d.
0553.4
06n.d.
07123.9
08n.d.
0936.5
1040.6
11n.d.
1233.5
1350.0
1487.8
1532.8
1622.2
1752.1
1819.6
1925.7
2-Ac23.2/176.6
2079.9
2122.8
2284.2
22-Ac23.2/177.5
23n.d.
2437.4
2575.9
2671.4
2724.7
D2O
01-Ha1.48
01-He1.99
02-Ha4.13 (m, w1/2 = 22)
03-He5.17 (m, w1/2 = 8)
04-Ha1.78
04-He1.85
05-H2.35 (dd, 4.2, 13.5)
07-H5.98 (d, 2.5)
09-H3.11 (m, w1/2 = 24)
11-Ha1.74
11-He1.86
12-Ha1.76
12-He1.96
15-Ha1.67
15-Hb2.06
16-Ha1.88*
16-Hb1.80*
17-H2.31 (t, 9.5)
18-Me0.86 (s)
19-Me1.02 (s)
21-Me1.34 (s)
22-Ac2.165 (s)
22-H4.85 (dd, 10.5, 2)
23-Ha1.56
23-Hb1.76
24-Ha1.75
24-Hb1.46
26-CH2OH3.42 (s)
27-Me1.15 (s)
3-Ac2.176 (s)

PHYSICAL PROPERTIES

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

CHROMATOGRAPHY

 

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationMAMADALIEVA, N.Z. et al. (2004) Collect. Czech. Chem. Commun. 69(8), 1675-1680 Search more

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