|
|
|
|
Year of first isolation: |
2000 |
| Formula: | C29H42O9 |
| Molecular weight: | 534 |
| 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(O)CC1=CC(=O)OC1(C)C)O)O)C)O)C » 
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@H](O)CC1=CC(=O)OC1(C)C)O)O)C)O)C »
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@@H](O)CC1=CC(=O)OC1(C)C)O)O)C)O)C »
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]2C(C)([C@H](O)CC1=CC(=O)OC1(C)C)O)O)C)O)C »
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]2C(C)([C@@H](O)CC1=CC(=O)OC1(C)C)O)O)C)O)C »
| | IUPAC Name | 4-((3R)-2,3-dihydroxy-3-((2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl)-5,5-dimethylfuran-2(5H)-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | IJJQJCUPAKIQOU-KENZKVBCSA-N | | InChI | InChI=1S/C29H42O9/c1-25(2)14(9-23(35)38-25)8-22(34)28(5,36)21-6-7-29(37)16-11-17(30)15-10-18(31)19(32)12-26(15,3)24(16)20(33)13-27(21,29)4/h9,11,15,18-22,24,31-34,36-37H,6-8,10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22?,24+,26-,27+,28+,29+/m0/s1 |
| |
| HR-MS | | | EI-MS m/z (relative intensity %) | 534 [M] + | | CI-MS (NH3) m/z | |
|
|
| C5D5N | | 01 | 39.6 | | 02 | 68.8 | | 03 | 68.2 | | 04 | 32.9 | | 05 | 52.5 | | 06 | 203.9 | | 07 | 122.45 | | 08 | 164.0 | | 09 | 42.8 | | 10 | 39.9 | | 11 | 68.4 | | 12 | 44.1 | | 13 | 48.3 | | 14 | 84.2 | | 15 | 32.0 | | 16 | 21.6 | | 17 | 50.0 | | 18 | 18.9 | | 19 | 24.7 | | 20 | 75.3 | | 21 | 21.7 | | 22 | 76.5 | | 23 | 30.5 | | 24 | 176.9 | | 25 | 87.5 | | 26 | 24.9 | | 27 | 24.9 | | 28 | 115.4 | | 29 | 172.4 |
|
| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.56 (m) | | 03-He | 4.22 (m) | | 04-Ha | | | 04-He | | | 05-H | 3.04 (m) | | 07-H | 6.32 (br, s) | | 09-H | 3.90 (m) | | 11-He | 4.59 (m) | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 3.04 (m) | | 18-Me | 1.27 (s) | | 19-Me | 1.32 (s) | | 21-Me | 1.63 (s) | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-H | | | 26-Me | 1.28 (s) | | 27-Me | 1.36 (s) | | 28-H | 6.27 (br, s) |
|
| |
| M.P. | - °C ; | | [α]D20 | ? ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 244 (-) ; |
| |
| LC | Silica column, eluted with a step-gradient of MeOH in CHCl3 (0.5 to 100 %) | | HPLC | | | GLC | | | TLC | |
| |
| |
| |
Permanent link to this datasheet: RHAPONTISTERONE R1
|
|
