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CALLECDYSTEROL A

Year of first isolation: 2015
Formula:C19H28O6
Molecular weight:352
Occurence in plants:
Callisia fragrans [Commelinaceae] » Images of Callisia fragrans Wikipedia: <br />
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Occurence in animals:
 
CALLECDYSTEROL A

STRUCTURE DESCRIPTORS

Canonical SMILESCC12CC(C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2O)O)O
Isomeric SMILES
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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]2O)O)C)O)C » JSMol: View in 3D
IUPAC Name(2S,3R,5R,9R,10R,11R,13R,14R,17S)-2,3,11,14,17-pentahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CAS-RN51787-31-6
PubChem CID122223272
InChiKey
[ ChemIDPlus: search ]
CYGYYGTWJRXVQY-VWLFNPANSA-N
InChIInChI=1S/C19H28O6/c1-17-7-13(22)12(21)5-9(17)11(20)6-10-16(17)14(23)8-18(2)15(24)3-4-19(10,18)25/h6,9,12-16,21-25H,3-5,7-8H2,1-2H3/t9-,12+,13-,14+,15-,16+,17-,18+,19+/m0/s1

MASS SPECTRUM

EI-MS m/z (relative intensity %)
HR-ESI-MS m/z 387.1589 [M+Cl] (calc. 387.1580 for C19H28O6Cl)
CI-MS (NH3) m/z

CARBON NMR

PROTON NMR

CD3OD
0139.1
0268.9
0368.6
0433.3
0552.9
06206.7
07122.2
08165.0
0943.3
1040.0
1169.4
1240.3
1348.2
1483.0
1531.5
1629.8
1778.9
1816.5
1924.7
CD3OD
01-Ha1.40 (dd, 12.5, 12.5)
01-He2.61 (dd, 3.5, 12.5)
02-Ha4.03 (ddd, 3.5, 3.5, 12.5)
03-He3.97 (ddd, 2.5, 2.5, 3.5)
04-Ha1.79 (ddd, 2.5, 13.5, 13.5)
04-He1.70 (ddd, 3.5, 3.5, 13.5)
05-H2.36 (dd, 3.5, 13.5)
07-H5.79 (d, 2.5)
09-H3.16 (dd, 2.5, 9.0)
11-Ha4.11 (m)
12-Ha2.18 (t, 11.5)
12-He1.90 (dd, 6.0, 11.5)
15-Ha1.60 (m)
15-Hb2.09 (dd, 7.0, 12.0)
16-Ha1.60 (m)
16-Hb2.30 (m)
17-H4.36 (dd, 6.5, 9.0)
18-Me0.72 (s)
19-Me1.09 (s)

PHYSICAL PROPERTIES

M.P.°C ;
[a]D25-20.9 (c = 0.1; MeOH)
IR (KBr) nmax (cm-1)3376, 1690, 1250
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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