|
|
|
|
Year of first isolation: |
2013 |
| Formula: | C28H44O6 |
| Molecular weight: | 476 |
| Occurence in plants: |
Aerva javanica [Amaranthaceae] »  ![Wikipedia: Aerva javanica [Amaranthaceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | CC1CC(C(OC1(C)C)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)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@@]1([C@H](C[C@H](C(O1)(C)C)C)O)C)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(2R,3S,5R)-3-hydroxy-2,5,6,6-tetramethyloxan-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 | 72696238 | InChiKey
[ ChemIDPlus: search ] | NDYZFUAVUBZOEK-TYNMLRKQSA-N | | InChI | InChI=1S/C28H44O6/c1-15-11-23(32)27(6,34-24(15,2)3)22-8-10-28(33)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-33H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23+,25-,26-,27-,28-/m1/s1 |
| |
| EI-MS m/z (relative intensity %) | 476 [M]+ (3), 458 [M-H2O]+ (5), 440 [M-2H2O]° (4), 422 [M-3H20]+ (2), 362 (30), 346 (62), 328 (65), 319 (60), 301 (100), 283 (5), 157 (4), 130 (3), 114 (4), 96 (7) | | HREI-MS | m/z 476.3132, calculated for C28H44O6 476.3138 | | CI-MS (NH3) m/z | |
|
|
| CDCl3 | | 01 | 36.3 | | 02 | 67.4 | | 03 | 67.0 | | 04 | 31.5 | | 05 | 49.0 | | 06 | 204.5 | | 07 | 121.2 | | 08 | 166.0 | | 09 | 33.4 | | 10 | 38.0 | | 11 | 20.3 | | 12 | 30.9 | | 13 | 47.0 | | 14 | 84.2 | | 15 | 31.0 | | 16 | 20.5 | | 17 | 48.5 | | 18 | 17.2 | | 19 | 23.7 | | 20 | 74.7 | | 21 | 20.5 | | 22 | 77.0 | | 23 | 34.0 | | 24 | 42.1 | | 25 | 73.2 | | 26 | 24.6 | | 27 | 29.6 | | 28 | 16.1 |
|
| CDCl3 | | 01-Ha | 1.29 (m) | | 01-He | 1.70 (m) | | 02-Ha | 3.73 (d, 3.1) | | 03-He | 3.84 (dd, 11.3, 3.8) | | 04-Ha | 1.58 (m) | | 04-He | 1.65 (m) | | 05-H | 2.29 (dd, 11.3, 4.0) | | 07-H | 5.75 (s) | | 09-H | 2.95 (m) | | 11-Ha | 1.53 (m) | | 11-He | 1.66 (m) | | 12-Ha | 2.03 (m) | | 12-He | 1.80 (m) | | 15-Ha | 1.90 (m) | | 15-Hb | 1.47 (m) | | 16-Ha | 1.92 (m) | | 16-Hb | 1.73 (m) | | 17-H | 2.28 (t, 9.2) | | 18-Me | 0.75 (s) | | 19-Me | 0.86 (s) | | 21-Me | 1.12 (s) | | 22-H | 3.48 (br, d, 4.0) | | 23-Ha | 2.23 (m) | | 23-Hb | 2.12 (m) | | 24-H | 1.60 (m) | | 26-Me | 1.04 (s) | | 27-Me | 1.16 (s) | | 28-Me | 0.91 (d; 6.4) |
|
| |
| M.P. | °C ; | | [α]D26 | + 22.5 ° (c 0.17; MeOH) | | IR (KBr) ν max (cm-1) | 3470, 1651, 1630 | | UV (EtOH) λ max (log ε) | 243 (4.1) ; |
| |
| |
| |
| |
Permanent link to this datasheet: AERVECDYSTEROID A
|
|
