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Year of first isolation: |
2003 |
| Formula: | C27H42O6 |
| Molecular weight: | 462 |
| Occurence in plants: |
Nomuraea rileyi [Fungus] »  ![Wikipedia: Nomuraea rileyi [Fungus]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(=O)CCC(C)(C)O | 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@H](C)C(=O)CCC(C)(C)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S)-6-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 102509739 | InChiKey
[ ChemIDPlus: search ] | IGDQZBQMLGSZBU-JOLYVIROSA-N | | InChI | InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,22-23,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,22+,23-,25+,26+,27+/m0/s1 |
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| HR-MS | | | EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | |
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| C5D5N | | 01 | 37.94 | | 02 | 68.03 | | 03 | 68.03 | | 04 | 32.50 | | 05 | 51.39 | | 06 | 203.50 | | 07 | 121.59 | | 08 | 165.33 | | 09 | 34.80 | | 10 | 38.65 | | 11 | 21.00 | | 12 | 31.36* | | 13 | 47.14 | | 14 | 83.66 | | 15 | 31.96* | | 16 | 26.76 | | 17 | 49.62 | | 18 | 15.99 | | 19 | 24.45 | | 20 | 47.80 | | 21 | 17.19 | | 22 | 214.40 | | 23 | 37.79** | | 24 | 37.55** | | 25 | 68.99 | | 26 | 37.01*** | | 27 | 29.88*** |
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| M.P. | °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
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| HPLC | RP-HPLC, Ret 33.3 min (Column TSKgel ODS-80Ts, 15 cm x 4.6 mm i.d., solvent linear gradient 20 to 30% ACN in H2O in 40 min, flow-rate 1ml.min-1) (E 17.6 min) | | GLC | | | HPTLC | | | TLC | |
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Permanent link to this datasheet: 22-DEHYDROECDYSONE
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