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NIUXIXINSTERONE D

Year of first isolation: 2017
Formula:C34H50O9
Molecular weight:602
Occurence in plants:
Achyranthes bidentata [Amaranthaceae] » Images of Achyranthes bidentata Wikipedia: Achyranthes bidentata [Amaranthaceae]
Occurence in animals:
 
NIUXIXINSTERONE D

STRUCTURE DESCRIPTORS

Canonical SMILES 
Isomeric SMILES
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C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)CC(C(CO)C)C)O)C)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)C[C@H](C(CO)C)C)O)C)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)C[C@H](C(CO)C)C)O)C)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)C[C@@H](C(CO)C)C)O)C)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)C[C@@H](C(CO)C)C)O)C)C » JSMol: View in 3D
IUPAC Name(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-((2R,4R,5R)-5-(4-hydroxy-2,3-dimethylbutyl)-2-(5-(hydroxymethyl)furan-2-yl)-4-methyl-1,3-dioxolan-4-yl)-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one
CAS-RN 
PubChem CID 
InChiKey
[ ChemIDPlus: search ]
AHEIFNCFHLJJMG-ILWKHNQWSA-N
InChIInChI=1S/C34H50O9/c1-18(19(2)16-35)12-29-33(5,43-30(42-29)27-7-6-20(17-36)41-27)28-9-11-34(40)22-13-24(37)23-14-25(38)26(39)15-31(23,3)21(22)8-10-32(28,34)4/h6-7,13,18-19,21,23,25-26,28-30,35-36,38-40H,8-12,14-17H2,1-5H3/t18?,19?,21-,23-,25+,26-,28-,29+,30+,31+,32+,33+,34+/m0/s1

MASS SPECTRUM

HRESI-MS
EI-MS m/z (relative intensity %)
CI-MS (NH3) m/z

CARBON NMR

PROTON NMR

C5D5N
0138.0
0268.2
0368.1
0432.5
0551.4
06203.4
07121.7
08165.5
0934.2
1038.6
1121.0
1231.6
1347.7
1484.0
1531.6
1622.4
1750.5
1817.3
1924.4
2085.4
2122.7
2283.6
2332.8
2434.4
2540.5
2664.6
2714.8
2817.7
hmf-1'97.8
hmf-2'152.1
hmf-3'110.1
hmf-4'107.8
hmf-5' 157.4
hmf-6'57.2
C5D5N
01-Ha1.92 (m)
01-He2.10 (m)
02-Ha4.17 (m)
03-He4.22 (br, s)
04-Ha1.70 (m)
04-He2.01 (dd, 13.2, 3.6)
07-H6.25 (d, 2.4)
09-H3.52 (m)
11-Ha2.11 (m)
11-He1.71 (m)
12-Ha2.03 (m)
12-He1.72 (m)
15-Ha2.13 (m)
15-Hb1.90 (m)
16-Ha2.16 (m)
16-Hb1.57 (m)
17-H2.95 (t, 8.4)
18-Me1.01 (s)
19-Me1.01 (s)
21-Me1.53 (s)
22-H4.17 (m)
23-Ha2.05 (m)
23-Hb1.71 (m)
24-H2.08 (m)
25-H2.50 (m)
26-CH2OH3.83 (dd, 10.4, 6.8), 3.67 (dd, 10.4, 3.8)
27-Me1.04 (d, 6.8)
28-Me1.06 (d, 6.8)
hmf-1'-H6.11 (s)
hmf-3'-H6.66 (d; 3.2)
hmf-4'-H6.41 (d, 3.2)
hmf-6'-H4.83 (2H, s)

PHYSICAL PROPERTIES

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

CHROMATOGRAPHY

HPLC
GLC
TLC
HPTLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationYANG, L. et al. (2017) Nat. Prod. Res. 31, 1073-1079 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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