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SCHIZAEASTERONE B

Year of first isolation: 1997
Formula:C29H48O7
Molecular weight:508
Occurence in plants:
Schizaea dichotoma [fern] » Images of Schizaea dichotoma Wikipedia: <br />
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Occurence in animals:
 
SCHIZAEASTERONE B

STRUCTURE DESCRIPTORS

Canonical SMILESCCC(CC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CCC(C4)O)C)O)C)O)O)O)C(C)CO
Isomeric SMILES
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C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CC(C(CO)C)CC)O)O)O)C)O)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CC(C(CO)C)CC)O)O)O)C)O)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(CO)C)CC)O)O)O)C)O)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@@H](C(CO)C)CC)O)O)O)C)O)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@@H](C(CO)C)CC)O)O)O)C)O)C » JSMol: View in 3D
IUPAC Name(3S,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-3,11,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CAS-RN 
PubChem CID101933289
InChiKey
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ARQSCXNAGVRAND-KUJMCQBYSA-N
InChIInChI=1S/C29H48O7/c1-6-17(16(2)15-30)11-24(34)28(5,35)23-8-10-29(36)20-13-21(32)19-12-18(31)7-9-26(19,3)25(20)22(33)14-27(23,29)4/h13,16-19,22-25,30-31,33-36H,6-12,14-15H2,1-5H3/t16?,17?,18-,19-,22+,23-,24+,25+,26-,27+,28+,29+/m0/s1

MASS SPECTRUM

HR-MS (negative mode)507.332 (calculated for C29H47O7 507.332)
CI-MS (NH3) m/z 
EI-MS m/z (relative intensity %) 

CARBON NMR

PROTON NMR

C5D5N
0131.1
0231.9
0364.1
0434.1
0553.4
06204.1
07122.3
08164.7
0941.6
1038.2
1168.9
1244.3
1348.2
1484.3
1529.6
1621.6
1749.9
1819.0
1925.1
2076.9
2121.4
2275.3
2334.2
2439.1
2539.2
2665.5
2714.9
2823.2
2912.1
C5D5N
01-Ha 
01-He 
02-Ha 
02-Hb 
03-He4.19 (br, s, w1/2 = 9)
04-Ha 
04-He 
05-H 
07-H6.34 (d, 2.4)
09-H3.95
11-Ha4.60 (br, dd, 15.6, 10.4)
12-Ha 
12-He 
15-Ha 
15-Hb 
16-Ha 
16-Hb 
17-H 
18-Me1.32 (s)
19-Me1.35 (s)
21-Me1.60 (s)
22-H3.95
23-Ha 
23-Hb 
24-H 
25-H 
26-Ha 
26-Hb 
27-Me1.13 (d, 6.7)
28-Ha 
28-Hb 
29-Me0.93 (t, 7.5)

PHYSICAL PROPERTIES

M.P. 
[α]D20+ 5 ° (c 0.2; MeOH)
IR (KBr) ν max (cm-1)3400, 2955, 1656, 1457, 1373, 1320, 1297, 1123, 1097, 1067,
UV (EtOH) λ max (log ε)244 (4.08)

CHROMATOGRAPHY

HPTLC 
TLC 
GLC 
HPLC 

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationFUCHINO, H. et al. (1997) Natural Medicines 51, 491-492 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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