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Year of first isolation: |
2005 |
| Formula: | C21H28O5 |
| Molecular weight: | 360 |
| Occurence in plants: |
Chenopodium album [https://en.wikipedia.org/wiki/Lygodium] »  ![Wikipedia: Chenopodium album [https://en.wikipedia.org/wiki/Lygodium]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(=O)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(=O)C(C4)O)C)C)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H](C1=O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2C(=O)C)O)C)C » 
| | IUPAC Name | (3R,5R,9R,10R,13R,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-dione | | CAS-RN | | | PubChem CID | 152757684 | InChiKey
[ ChemIDPlus: search ] | LTYYQGYNAIGZQF-WXCVWCODSA-N | | InChI | InChI=1S/C21H28O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17,24,26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,19-,20-,21-/m1/s1 |
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| HR-MS | | | EI-MS m/z (relative intensity %) | 360 [M]+, 345 [M-CH3]+, 342 [M-H2O]+, 317 [M-CH3CO]+ | | CI-MS (NH3) m/z | |
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| CD3OD | | 01 | 36.3 (s) | | 02 | 209.3 (q) | | 03 | 64.8 (t) | | 04 | 22.2 (s) | | 05 | 50.8 (t) | | 06 | 204.3 (q) | | 07 | 121.7 (t) | | 08 | 162.9 (q) | | 09 | 32.2 (t) | | 10 | 41.2 (q) | | 11 | 21.4 (s) | | 12 | 30.5 (s) | | 13 | 48.0 (q) | | 14 | 84.8 (q) | | 15 | 32.4 (s) | | 16 | 21.0 (s) | | 17 | 58.7 (t) | | 18 | 17.2 (p) | | 19 | 23.9 (p) | | 20 | 209.3 (q) | | 21 | 32.1 (p) | | p, s, t, q | primary, secondary, tertiary, quaternary C-atoms |
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| CD3OD | | 01-Ha, e | 1.98 (m), 1.30 (m) | | 03-He | 4.05 (br, s) | | 04-Ha, e | 1.80 (m), 1.65 (m) | | 05-H | 2.50 (dd, 3.9, 11.7) | | 07-H | 5.86 (s) | | 09-H | 3.10 (m) | | 11-Ha, e | 2.31 (m), 1.92 (m) | | 12-Ha, e | 2.28 (m), 1.80 (m) | | 15-Ha, b | 2.10 (m), 1.61 (m) | | 16-Ha, b | 2.33 (m), 1.99 (m) | | 17-H | 3.30 (t, 8.8) | | 18-Me | 0.64 (s) | | 19-Me | 0.99 (s) | | 21-Me | 2.16 (s) |
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| M.P. | - °C ; | | [α]D20 | ? ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | 3510-3350 (OH), 1664 (cyclohexenone), 1704 (C=O) | | UV (EtOH) λ max (log ε) | - (-) ; |
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Permanent link to this datasheet: 2-DEHYDROPOSTSTERONE
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