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CALLECDYSTEROL C

Year of first isolation: 2015
Formula:C19H26O5
Molecular weight:334
Occurence in plants:
Callisia fragrans [Commelinaceae] » Images of Callisia fragrans Wikipedia: <br />
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Occurence in animals:
 
CALLECDYSTEROL C

STRUCTURE DESCRIPTORS

Canonical SMILESCC12CC=C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2O)O
Isomeric SMILES
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C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1C2=CC[C@]2([C@]1(CC[C@@H]2O)O)C)C » JSMol: View in 3D
IUPAC Name(2S,3R,5R,10S,13R,14R,17S)-2,3,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
CAS-RN 
PubChem CID122223273
InChiKey
[ ChemIDPlus: search ]
YEEJXCPTBFKPOA-FMOWTBFZSA-N
InChIInChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h3,7,12,14-16,21-24H,4-6,8-9H2,1-2H3/t12-,14+,15-,16-,17+,18+,19+/m0/s1

MASS SPECTRUM

EI-MS m/z (relative intensity %)
HR-ESI-MS m/z 369.1478 [M+Cl] (calc. 369.1470 for C19H26O5Cl)
CI-MS (NH3) m/z

CARBON NMR

PROTON NMR

CD3OD
0137.4
0268.7
0368.3
0435.8
0551.6
06207.0
07118.8
08155.7
09136.5
1041.0
11134.0
1235.3
1347.9
1482.6
1531.1
1630.1
1778.9
1815.9
1931.6
CD3OD
01-Ha1.73 (dd, 12.5, 12.5)
01-He2.11 (dd, 3.0, 12.5)
02-Ha3.74 (ddd, 3.0, 3.0, 12.5)
03-He3.87 (ddd, 3.0, 3.0, 3.5)
04-Ha1.59 (ddd, 3.0, 3.5, 13.5)
04-He1.78 (ddd, 3.0, 12.5, 13.5)
05-H2.47 (dd, 3.5, 12.5)
07-H5.75 (s)
11-H6.39 (br, d, 6.5)
12-Ha2.21 (dd, 6.5, 17.5)
12-He2.66 (d, 17.5)
15-Ha1.85 (m)
15-Hb2.12 (m)
16-Ha1.61 (m)
16-Hb2.33 (m)
17-H4.44 (dd, 7.0, 9.0)
18-Me0.76 (s)
19-Me1.13 (s)

PHYSICAL PROPERTIES

M.P.°C ;
[a]D25+ 35.6 (c = 0.1; MeOH)
IR (KBr) nmax (cm-1)3340, 1650, 1601
UV (EtOH) lmax (log e)() ;

CHROMATOGRAPHY

HPLC
GLC
HPTLC
TLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationHANG, D.T.T. et al. (2015) Magn. Reson. Chem. 53, 379-382 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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