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Year of first isolation: |
2011 |
| Formula: | C33H48O10 |
| Molecular weight: | 604 |
| 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@@](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@H](CO)C)O)C)O)C » 
| | IUPAC Name | (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-((2R,4R,5R)-5-((R)-4-hydroxy-3-methylbutyl)-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 ] | GTTTXZKKSNHJRJ-YDPCDQORSA-N | | InChI | InChI=1S/C33H48O10/c1-18(16-34)5-8-27-31(4,43-28(42-27)24-7-6-19(17-35)41-24)25-10-12-32(39)21-13-26(38)33(40)15-23(37)22(36)14-30(33,3)20(21)9-11-29(25,32)2/h6-7,13,18,20,22-23,25,27-28,34-37,39-40H,5,8-12,14-17H2,1-4H3/t18-,20+,22+,23-,25+,27-,28-,29-,30-,31-,32-,33-/m1/s1 |
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| HRESI-MS | 627.3150 [M+Na] + (calculated for C33H48O10Na, 627.3145) | | EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | |
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| C5D5N | | 01 | 34.8 | | 02 | 67.9 | | 03 | 69.9 | | 04 | 36.0 | | 05 | 80.0 | | 06 | 200.9 | | 07 | 120.0 | | 08 | 166.1 | | 09 | 38.2 | | 10 | 44.7 | | 11 | 21.4 | | 12 | 31.7 | | 13 | 47.8 | | 14 | 83.9 | | 15 | 31.7 | | 16 | 23.0 | | 17 | 49.9 | | 18 | 17.3 | | 19 | 17.1 | | 20 | 85.8 | | 21 | 21.3 | | 22 | 82.9 | | 23 | 27.4 | | 24 | 31.6 | | 25 | 36.7 | | 26 | 66.8 | | 27 | 17.1 | | hmf-1' | 96.4 | | hmf-2' | 153.4 | | hmf-3' | 109.1 | | hmf-4' | 107.7 | | hmf-5' | 157.3 | | hmf-6' | 57.2 |
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| C5D5N | | 01-Ha | 2.09 (m) | | 01-He | 2.21 (m) | | 02-Ha | 4.23 (m) | | 03-He | 4.18 (m | | 04-Ha | 1.98 (dd, 14.4, 2.8) | | 04-He | 2.10 (m) | | 07-H | 6.20 (d, 2.4) | | 09-H | 3.60 (m) | | 11-Ha | 1.88 (m) | | 11-He | 1.88 (m) | | 12-Ha | 1.96 (m) | | 12-He | 1.88 (m) | | 15-Ha | 2.55 (m) | | 15-Hb | 2.00 (m) | | 16-Ha | 2.47 (m) | | 16-Hb | 1.98 (m) | | 17-H | 2.82 (t, 9.2) | | 18-Me | 1.12 (s) | | 19-Me | 0.99 (s) | | 21-Me | 1.38 (s) | | 22-H | 4.14 (dd, 9.6, 3.2) | | 23-Ha | 1.85 (m) | | 23-Hb | 1.52 (m) | | 24-Ha | 1.90 (m) | | 24-Hb | 1.55 (m) | | 25-H | 1.82 (m) | | 26-CH2OH | 3.63 (2H, m) | | 27-Me | 1.04 (d, 6.4) | | hmf-1'-H | 6.28 (s) | | hmf-3'-H | 6.61 (d, 3.2) | | hmf-4'-H | 6.43 (d, 3.2) | | hmf-6'-H | 4.86 (2H, s) |
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| M.P. | 235-236 °C ; | | [α]D20 | + 52 ° (c 0.06 ; MeOH) | | IR (KBr) ν max (cm-1) | 3480, 1656, 1456, 1380, 1062 | | UV ( MeOH) λ max (log ε) | 225 nm (4.09), 247 nm (3.51), 320 nm (1.07) |
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| HPLC | RP-HPLC Column Pegasil ODS II (5 m, 10 x 250 mm), eluted with MeOH-H2O (2:5) (Ret. 30.9 min). | | GLC | | | HPTLC | | | TLC | |
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Permanent link to this datasheet: NIUXIXINSTERONE C
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