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Year of first isolation: |
2011 |
| Formula: | C34H50O9 |
| Molecular weight: | 602 |
| Occurence in plants: |
Achyranthes bidentata [Amaranthaceae] »  ![Wikipedia: Achyranthes bidentata [Amaranthaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | 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(C)(C)O)C)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-((2R,4R,5R)-5-((S)-3-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 ] | KPCQTDWWMAPJKX-BBEXEBBRSA-N | | InChI | InChI=1S/C34H50O9/c1-18(30(2,3)39)13-28-33(6,43-29(42-28)26-8-7-19(17-35)41-26)27-10-12-34(40)21-14-23(36)22-15-24(37)25(38)16-31(22,4)20(21)9-11-32(27,34)5/h7-8,14,18,20,22,24-25,27-29,35,37-40H,9-13,15-17H2,1-6H3/t18-,20-,22-,24+,25-,27-,28+,29+,31+,32+,33+,34+/m0/s1 |
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| HRESI-MS | 625.3359 [M+Na] + (calculated for C34H50O9Na, 625.3353) | | EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | |
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| C5D5N | | 01 | 37.9 | | 02 | 68.2 | | 03 | 68.1 | | 04 | 32.4 | | 05 | 51.4 | | 06 | 203.4 | | 07 | 121.7 | | 08 | 165.4 | | 09 | 34.7 | | 10 | 38.6 | | 11 | 21.0 | | 12 | 31.7 | | 13 | 47.7 | | 14 | 84.0 | | 15 | 31.5 | | 16 | 22.5 | | 17 | 50.6 | | 18 | 17.3 | | 19 | 24.4 | | 20 | 85.5 | | 21 | 22.6 | | 22 | 85.4 | | 23 | 31.3 | | 24 | 44.5 | | 25 | 72.1 | | 26 | 25.4 | | 27 | 28.9 | | 28 | 16.6 | | hmf-1' | 97.8 | | hmf-2' | 152.2 | | hmf-3' | 110.1 | | hmf-4' | 107.8 | | hmf-5' | 157.4 | | hmf-6' | 57.2 |
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| C5D5N | | 01-Ha | 1.90 (m) | | 01-He | 2.12 (m) | | 02-Ha | 4.17 (d, 11.8) | | 03-He | 4.23 (br, s) | | 04-Ha | 1.70 (m) | | 04-He | 1.97 (m) | | 05-H | 2.98 (dd, 13.2, 3.6) | | 07-H | 6.24 (d, 2.0) | | 09-H | 3.52 (m) | | 11-Ha | 1,61 (m) | | 11-He | 1.78 (m) | | 12-Ha | 2.39 (m) | | 12-He | 1.86 (m) | | 15-Ha | 2.15 (m) | | 15-Hb | 1.86 (m) | | 16-Ha | 2.15 (m) | | 16-Hb | 2.15 (m) | | 17-H | 2.89 (t, 8.6) | | 18-Me | 1.00 (s) | | 19-Me | 1.00 (s) | | 21-Me | 1.53 (s) | | 22-H | 4.20 (dd, 10.4, 3.6) | | 23-Ha | 2.39 (m) | | 23-Hb | 1.86 (m) | | 24-H | 1.94 (m) | | 26-Me | 1.28 (s) | | 27-Me | 1.36 (s) | | hmf-1'-H | 6.11 (s) | | hmf-3'-H | 6.66 (d, 3.2) | | hmf-4'-H | 6.44 (d, 3.2) | | hmf-6'-H | 4.83 (2H, s) |
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| M.P. | 227-228 °C ; | | [α]D20 | + 55 ° (c 0.05 ; MeOH) | | IR (KBr) ν max (cm-1) | 3460, 1660, 1454, 1380, 1062 | | UV ( MeOH) λ max (log ε) | 226 nm (4.10), 248 nm (3.20), 323 nm (1.35) |
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| HPLC | RP-HPLC Column Pegasil ODS II (5 m, 10 x 250 mm), eluted with MeOH-H2O (9:20) (Ret. 27.8 min). | | GLC | | | HPTLC | | | TLC | |
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Permanent link to this datasheet: NIUXIXINSTERONE A
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