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CALLECDYSTEROL B

Year of first isolation: 2015
Formula:C19H28O7
Molecular weight:368
Occurence in plants:
Callisia fragrans [Commelinaceae] » Images of Callisia fragrans Wikipedia: Callisia fragrans [Commelinaceae]
Occurence in animals:
 
CALLECDYSTEROL B

STRUCTURE DESCRIPTORS

Canonical SMILESCC12CC(C3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2O)O)O
Isomeric SMILES
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C1[C@]2([C@@](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)O)C » JSMol: View in 3D
IUPAC Name(2S,3R,5S,9R,10R,11R,13R,14R,17S)-2,3,5,11,14,17-hexahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CAS-RN 
PubChem CID122223271
InChiKey
[ ChemIDPlus: search ]
FGIXTODYLMKIOS-QFROWGBGSA-N
InChIInChI=1S/C19H28O7/c1-16-7-12(22)15-9(18(16,25)4-3-13(16)23)5-14(24)19(26)8-11(21)10(20)6-17(15,19)2/h5,10-13,15,20-23,25-26H,3-4,6-8H2,1-2H3/t10-,11+,12+,13-,15+,16+,17+,18+,19+/m0/s1

MASS SPECTRUM

EI-MS m/z (relative intensity %)
HR-ESI-MS m/z 403.1537 [M+Cl] (calc. 403.1530 for C19H28O7Cl)
CI-MS (NH3) m/z

CARBON NMR

PROTON NMR

CD3OD
0135.3
0268.7
0370.3
0436.6
0580.6
06202.6
07120.6
08164.4
0946.8
1046.0
1170.2
1240.3
1348.2
1483.0
1531.4
1629.8
1778.8
1816.5
1917.3
20 
21 
22 
23 
24 
25 
26 
27 
CD3OD
01-Ha1.4 (dd, 13.5, 13.5)
01-He2.60 (dd, 4.5, 13.5)
02-Ha4.12*
03-He4.00 (ddd, 2.5, 3.0, 3.0)
04-Ha2.10 (dd, 2.5, 15.0)
04-He1.79 (dd, 3.0, 15.0)
05-H 
07-H5.85 (d, 3.0)
09-H3.22 (dd, 3.0, 9.0)
11-Ha4.13*
12-Ha2.18 (t, 12.0)
12-He1.89 (dd, 5.5, 12.0)
15-Ha1.60 (m)
15-Hb2.09 (m)
16-Ha1.60 (m)
16-Hb2.30 (m)
17-H4.35 (dd, 6.5, 9.0)
18-Me0.72 (s)
19-Me1.04 (s)

PHYSICAL PROPERTIES

M.P.°C ;
[a]D25+90.4 (c = 0.1; MeOH)
IR (KBr) nmax (cm-1)3380, 1683, 1230
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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