|
|
|
|
Year of first isolation: |
2008 |
| Formula: | C30H48O8 |
| Molecular weight: | 536 |
| Occurence in plants: |
Ajuga macrosperma var. breviflora [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga macrosperma var. breviflora [Lamiaceae (alt. Labiatae)]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | CCC1C(C(OC1C(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O)OC)C | 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(CCC2[C@](C)([C@@H]([C@H]1[C@@H]([C@@H]([C@H](O1)OC)C)CC)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R,2R)-1-[(2R,3R,5S)-3-ethyl-5-methoxy-4-methyloxolan-2-yl]-1,2-dihydroxypropan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 102394045 | InChiKey
[ ChemIDPlus: search ] | RWZWGSNLLZGJAG-ULWIOIIASA-N | | InChI | InChI=1S/C30H48O8/c1-7-16-15(2)26(37-6)38-24(16)25(34)29(5,35)23-9-11-30(36)18-12-20(31)19-13-21(32)22(33)14-27(19,3)17(18)8-10-28(23,30)4/h12,15-17,19,21-26,32-36H,7-11,13-14H2,1-6H3/t15?,16-,17+,19+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30-/m1/s1 |
| |
| EI-MS m/z (relative intensity %) | | | HR-ESI-MS | m/z 537.3428 [M+H], calc for C30H49O8 537.3427 | | CI-MS (NH3) m/z | |
|
|
| C5D5N | | 01 | 37.9 | | 02 | 68.0 | | 03 | 68.0 | | 04 | 32.5 | | 05 | 51.4 | | 06 | | | 07 | 121.4 | | 08 | | | 09 | 34.4 | | 10 | 38.6 | | 11 | 21.1 | | 12 | 31.8 | | 13 | 47.7 | | 14 | 84.2 | | 15 | 31.8 | | 16 | 21.7 | | 17 | 50.1 | | 18 | 18.2 | | 19 | 24.4 | | 20 | 76.4 | | 21 | 22.8 | | 22 | 79.4 | | 23 | 83.4 | | 24 | 47.7 | | 25 | 41.0 | | 26 | 111.6 | | 27 | 11.6 | | 28 | 21.3 | | 29 | 13.0 | | OMe | 55.4 |
|
| C5D5N | | 01-Ha | 1.82 (dd, 12.4, 12.2) | | 01-He | 2.03 | | 02-Ha | 4.08 (dt 11.3, 3.8) | | 03-He | 4.15 (m, w1/2 = 8) | | 04-Ha | 1.75 | | 04-He | 2.01 | | 05-H | 2.93 (dd, 13.1, 3.7) | | 07-H | 6.16 (d, 2.2) | | 09-H | 3.50 | | 11-Ha | 1.64 | | 12-Ha | 2.56 (td, 13.9, 5.1) | | 12-He | 1.97 | | 15-Ha | 1.77 | | 15-Hb | 2.05 | | 16-Ha | 2.23 | | 16-Hb | 2.38 (td, 10.5, 8.8) | | 17-H | 3.48 (dd, 9.3, 8.8) | | 18-Me | 1.13 (s) | | 19-Me | 0.97 (s) | | 21-Me | 1.59 (s) | | 22-H | 3.77 (d, 8.0) | | 23-Ha | 3.96 (t, 8.0) | | 24-H | 2.50 (m) | | 25-H | 2.24 (q, 6.8) | | 26-H | 4.57 (s) | | 27-Me | 0.76 (d, 7.1) | | 28-Ha | 1.33 | | 28-Hb | 2.07 | | 29-Me | 0.78 (t, 7.3) | | OMe | 3.40 (s) |
|
| |
| M.P. | °C ; | | [α]D22 | +71.6 ° (c 0.10; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
| |
| |
| |
| |
Permanent link to this datasheet: AJUGACETALSTERONE D
|
|
