|
|
|
|
Year of first isolation: |
2013 |
| Formula: | C28H44O7 |
| Molecular weight: | 492 |
| Occurence in plants: |
Aerva javanica [Amaranthaceae] »  ![Wikipedia: Aerva javanica [Amaranthaceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | CC12CCC3C(=CC(=O)C4C3(C(CC(C4)O)O)C)C1(CCC2C(C)(C(CC(=C)C(C)(C)O)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | [C@@H]1([C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CC(=C)C(C)(C)O)O)O)O)C)C)O » 
| | IUPAC Name | (1R,3R,5R,9R,10R,13R,14S,17S)-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 102100307 | InChiKey
[ ChemIDPlus: search ] | ZAXACXOLXRMCOS-LISIASKVSA-N | | InChI | InChI=1S/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)21-8-10-28(35)18-14-20(30)19-12-16(29)13-22(31)26(19,5)17(18)7-9-25(21,28)4/h14,16-17,19,21-23,29,31-35H,1,7-13H2,2-6H3/t16-,17+,19+,21+,22-,23-,25-,26-,27-,28-/m1/s1 |
| |
| EI-MS m/z (relative intensity %) | 492 [M]+ , 474 [M-H2O]+ (4), 456 [M-2H2O]+ (3), 438 [M-3H2O]+ (2), 363 (75), 345 (100), 327 (63), 319 (65), 301 (9), 283 (5), 173 (12), 129 (11), 111 (15), 93 (13), 68 (22) | | HREI-MS | m/z 492.3082, calculated for C28H46O7 492.3087 | | CI-MS (NH3) m/z | |
|
|
| DMSO | | 01 | 66.9 | | 02 | 37.0 | | 03 | 66.3 | | 04 | 32.0 | | 05 | 49.9 | | 06 | 203.0 | | 07 | 121.4 | | 08 | 165.2 | | 09 | 33.1 | | 10 | 37.5 | | 11 | 20.3 | | 12 | 30.8 | | 13 | 46.8 | | 14 | 83.1 | | 15 | 31.0 | | 16 | 20.4 | | 17 | 48.6 | | 18 | 17.1 | | 19 | 24.0 | | 20 | 75.6 | | 21 | 20.5 | | 22 | 76.1 | | 23 | 33.9 | | 24 | 154.4 | | 25 | 71.3 | | 26 | 29.8 | | 27 | 29.5 | | 28 | 108.1 |
|
| DMSO | | '1-OH | 4.47 (d) | | '14-OH | 4.67 (s), | | '20-OH | 3.63 | | '22-OH | 4.57 (d, 4.7) | | '25-OH | 4.75 (s) | | '3-OH | 4.36 (br, s) | | 01-Ha | 3.60 (dd, 10.2, 4.3) | | 02-Ha | 1.56 (m), 1.22 (m) | | 03-He | 3.77 (br, s) | | 04-Ha | 1.45 (m) | | 04-He | 1.56 (m) | | 05-H | 2.19 (m) | | 07-H | 5.63 (s) | | 09-H | 2.97 (m) | | 11-Ha | 1.52 (m) | | 11-He | 1.65 (m) | | 12-Ha | 1.97 (m) | | 12-He | 1.70 (m) | | 15-Ha | 1.75 (m) | | 15-Hb | 1.48 (m) | | 16-Ha | 1.90 (m) | | 16-Hb | 1.63 (m) | | 17-H | 2.29 (t, 9.4) | | 18-Me | 0.76 (s) | | 19-Me | 0.82 (s) | | 21-Me | 1.03 (s) | | 22-H | 3.43 (m) | | 23-Ha | 2.25 (m) | | 23-Hb | 1.90 (m) | | 26-Me | 1.22 (s) | | 27-Me | 1.19 (s) | | 28-CH2= | 5.01 (s), 4.82 (s) |
|
| |
| M.P. | °C ; | | [α]D26 | + 13.0 ° (c 0.0187; MeOH) | | IR (KBr) ν max (cm-1) | 3460, 1645, 1620 | | UV (EtOH) λ max (log ε) | 244 (4.07) ; |
| |
| |
| |
| |
Permanent link to this datasheet: AERVECDYSTEROID D
|
|
