|
|
|
|
Year of first isolation: |
2011 |
| Formula: | C38H52O10 |
| Molecular weight: | 668 |
| Occurence in plants: |
Silene guntensis [Caryophyllaceae] »  ![Wikipedia: Silene guntensis [Caryophyllaceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@H]4[C@](C)([C@H](OC(C5=CC=CC=C5)=O)CCC(C)(O)C)O)=O)([H])C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1 » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-((2R,3R)-3-(benzoyloxy)-2,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diyl diacetate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | MHPGKCQURSRWKT-LPIOKBLBSA-N | | InChI | InChI=1S/C38H52O10/c1-22(39)46-29-20-27-28(41)19-26-25(35(27,5)21-30(29)47-23(2)40)13-17-36(6)31(14-18-38(26,36)45)37(7,44)32(15-16-34(3,4)43)48-33(42)24-11-9-8-10-12-24/h8-12,19,25,27,29-32,43-45H,13-18,20-21H2,1-7H3/t25?,27-,29+,30-,31-,32+,35+,36+,37+,38+/m0/s1 |
| |
| HR-MS | | | EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | |
|
|
| C5D5N | | 01 | 33.949 | | 02 | 68.843 | | 03 | 68.843 | | 04 | 31.597 | | 05 | 51.216 | | 06 | 203.42 | | 07 | 121.1 | | 08 | 165.822 | | 09 | 34.131 | | 10 | 38.193 | | 11 | 21.179 | | 12 | 31.597 | | 13 | 47.817 | | 14 | 83.68 | | 15 | 31.32 | | 16 | 25.889 | | 17 | 50.162 | | 18 | 17.466 | | 19 | 22.089 | | 2-CH3CO | 23.662, 169.834 | | 20 | 76.137 | | 21 | 20.757 | | 22 | 80.891 | | 23 | 29.005 | | 24 | 41.403 | | 25 | 68.843 | | 26 | 29.762 | | 27 | 29.296 | | 3-CH3CO | 23.662, 169.834 | | Bz: 1' | 131.372 | | Bz: 2' | 129.661 | | Bz: 3' | 128.373 | | Bz: 4' | 132.588 | | Bz: 5' | 128.373 | | Bz: 6' | 129.661 | | CO | 166.623 |
|
| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 5.656 | | 03-He | 5.678 | | 04-Ha | | | 04-He | | | 05-H | 2.504 | | 07-H | 6.346 | | 09-H | 3.48 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.92 | | 18-Me | 1.065 (s) | | 19-Me | 0.942 (s) | | 2-CH3CO | 1.926 (s) | | 21-Me | 1.643 (s) | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.216 (s) | | 27-Me | 1.211 (s) | | 3-CH3CO | 1.895 (s) | | Bz: 2'-H | 8.134 | | Bz: 3'-H | 7.08 | | Bz: 4'-H | 7.235 | | Bz: 5'-H | 7.08 | | Bz: 6'-H | 8.134 |
|
| |
| M.P. | °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
| |
| |
| |
| |
Permanent link to this datasheet: 20-HYDROXYECDYSONE 2,3-DIACETATE 22-BENZOATE
|
|
