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RHAPONTISTERONE R1

Year of first isolation: 2000
Formula:C29H42O9
Molecular weight:534
Occurence in plants:
Rhaponticum uniflorum [Compositae] » Images of Rhaponticum uniflorum Wikipedia: <br />
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Occurence in animals:
 
RHAPONTISTERONE R1

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(O)CC1=CC(=O)OC1(C)C)O)O)C)O)C  » JSMol: View in 3D
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](O)CC1=CC(=O)OC1(C)C)O)O)C)O)C  » JSMol: View in 3D
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](O)CC1=CC(=O)OC1(C)C)O)O)C)O)C  » JSMol: View in 3D
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]2C(C)([C@H](O)CC1=CC(=O)OC1(C)C)O)O)C)O)C  » JSMol: View in 3D
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]2C(C)([C@@H](O)CC1=CC(=O)OC1(C)C)O)O)C)O)C » JSMol: View in 3D
IUPAC Name 
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
IJJQJCUPAKIQOU-KENZKVBCSA-N
InChIInChI=1S/C29H42O9/c1-25(2)14(9-23(35)38-25)8-22(34)28(5,36)21-6-7-29(37)16-11-17(30)15-10-18(31)19(32)12-26(15,3)24(16)20(33)13-27(21,29)4/h9,11,15,18-22,24,31-34,36-37H,6-8,10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22?,24+,26-,27+,28+,29+/m0/s1

MASS SPECTRUM

HR-MS
EI-MS m/z (relative intensity %)534 [M] +
CI-MS (NH3) m/z

CARBON NMR

PROTON NMR

C5D5N
0139.6
0268.8
0368.2
0432.9
0552.5
06203.9
07122.45
08164.0
0942.8
1039.9
1168.4
1244.1
1348.3
1484.2
1532.0
1621.6
1750.0
1818.9
1924.7
2075.3
2121.7
2276.5
2330.5
24176.9
2587.5
2624.9
2724.9
28115.4
29172.4
C5D5N
01-Ha 
01-He 
02-Ha4.56 (m)
03-He4.22 (m)
04-Ha 
04-He 
05-H3.04 (m)
07-H6.32 (br, s)
09-H3.90 (m)
11-He4.59 (m)
12-Ha 
12-He 
15-Ha 
15-Hb 
16-Ha 
16-Hb 
17-H3.04 (m)
18-Me1.27 (s)
19-Me1.32 (s)
21-Me1.63 (s)
22-H 
23-Ha 
23-Hb 
24-H 
26-Me1.28 (s)
27-Me1.36 (s)
28-H6.27 (br, s)

PHYSICAL PROPERTIES

M.P.- °C ;
[α]D20? ° (c ; MeOH)
IR (KBr) ν max (cm-1)
UV (MeOH) λ max (log ε)244 (-) ;

CHROMATOGRAPHY

LCSilica column, eluted with a step-gradient of MeOH in CHCl3 (0.5 to 100 %)
HPLC
GLC
TLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationLI, X.-Q. et al. (1998) Chin. J. Med. Chem. 8, 199-200 Search more
First isolationLI, X. et al. (2000) Shenyang Yaoke Daxue Xuebao 17, 260-262 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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