|
|
|
|
Year of first isolation: |
2002 |
| Formula: | C27H44O7 |
| Molecular weight: | 480 |
| Occurence in plants: |
Rhaponticum uniflorum [Asteraceae] »  ![Wikipedia: Rhaponticum uniflorum [Asteraceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| 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]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)(C[C@H](CC(C)C)O)O)O)C)O)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-((4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-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 ] | USEXUKLMRWKSSD-BXRZRDGUSA-N | | InChI | InChI=1S/C27H44O7/c1-14(2)8-15(28)11-26(5,33)22-6-7-27(34)17-10-18(29)16-9-19(30)20(31)12-24(16,3)23(17)21(32)13-25(22,27)4/h10,14-16,19-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,16-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m0/s1 |
| |
| HR-MS | | | EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | |
|
|
| CD3OD | | 01 | 39.97 | | 02 | 68.43 | | 03 | 68.8 | | 04 | 33.17 | | 05 | 52.66 | | 06 | 206.64 | | 07 | 122.67 | | 08 | 165.65 | | 09 | 42.82 | | 10 | 39.83 | | 11 | 69.42 | | 12 | 43.67 | | 13 | 48.36 | | 14 | 84.85 | | 15 | 31.76 | | 16 | 21.44 | | 17 | 50.13 | | 18 | 24.58 | | 19 | 18.67 | | 20 | 77.76 | | 21 | 20.95 | | 22 | 37.56 | | 23 | 77.86 | | 24 | 30.38 | | 25 | 29.14 | | 26 | 22.72 | | 27 | 23.41 |
|
| CD3OD | | 01-Ha | 1.36 (t, 12.8) | | 01-He | 2.57 (dd, 4.0, 12.8) | | 02-Ha | 3.98 (dt, 4.0, 12.8) | | 03-He | 3.95 (m) | | 04-Ha | 1.72 (m) | | 04-He | 1.77 (m) | | 05-H | 2.19 (dd, 4.0, 9.5) | | 07-H | 5. 79 (d, 2.0) | | 09-H | 3.13 (dd, 2.0, 6.8) | | 11-H | 4.09 (m) | | 12-Ha | 2.20 (m) | | 12-He | 2.15 (m) | | 15-Ha | 1.94 (m) | | 15-Hb | 1.58 (m) | | 16-Ha | 1.97 (m) | | 16-Hb | 1.75 (m) | | 17-H | 2.41 (m) | | 18-Me | 1.04 (s) | | 19-Me | 0.86 (s) | | 21-Me | 1.20 (s) | | 22-Ha | 1.45 (dd, 9.2, 2.0) | | 22-Hb | 1.33 (m) | | 23-H | 3.30 (brs) | | 24-Ha | 1.55 (m) | | 24-Hb | 1.55 (m) | | 25-H | 1.57 (m) | | 26-Me | 0.90 (m) | | 27-Me | 0.91 (m) |
|
| |
| M.P. | °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
| |
| |
| |
| |
Permanent link to this datasheet: UNIFLORSTERONE
|
|
