|
|
|
|
Year of first isolation: |
2007 |
| Formula: | C27H42O6 |
| Molecular weight: | 462 |
| Occurence in plants: |
|
|
| Occurence in animals: |
Synoicum adareanum [Tunicate] »  ![Wikipedia: Synoicum adareanum [Tunicate]](/images/wikipedia.png)
|
|
| |
| Canonical SMILES | CC(CCCC(C)(C)O)C1CCC2(C1(CCC3(C2=CC(=O)C4=CC(C(CC43C)O)O)O)C)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2(C(=C[C@@H]([C@@H]1O)O)C(=O)C=C1[C@@]2(CC[C@]2([C@]1(CC[C@@H]2[C@H](C)CCCC(C)(C)O)O)C)O)C » 
| | IUPAC Name | (2R,3S,9S,10S,13R,14S,17R)-2,3,9,14-tetrahydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 24763069 | InChiKey
[ ChemIDPlus: search ] | FTLSNJYQNPACDY-IXPAMECOSA-N | | InChI | InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3/t16-,17-,20+,21-,24-,25+,26-,27-/m1/s1 |
| |
| EI-MS m/z (relative intensity %) | | | ESI-MS (negative) m/z | 491 [M-H] HRESIMS |
|
|
| DMSO-d6 | | 01 | 31.5 | | 02 | 66.0 | | 03 | 64.4 | | 04 | 133.5 | | 05 | 141.5 | | 06 | 187.6 | | 07 | 124.0 | | 08 | 162.2 | | 09 | 73.5 | | 10 | 44.9 | | 11 | 27.6 | | 12 | 29.3 | | 13 | 46.0 | | 14 | 84.9 | | 15 | 30.1 | | 16 | 26.3 | | 17 | 50.0 | | 18 | 15.7 | | 19 | 25.0 | | 20 | 35.1 | | 21 | 18.9 | | 22 | 36.4 | | 23 | 20.5 | | 24 | 44.2 | | 25 | 69.0 | | 26 | 29.5 | | 27 | 29.5 |
|
| DMSO-d6 | | 01-Ha | 2.37 (t, 12.0) | | 01-He | 1.60 (m) | | 02-He | 3.69 (m) | | 02-OH | 4.58 | | 03-Ha | 4.02 (br, s) | | 03-OH | 4.67 | | 04-H | 6.46 (d, 5.2) | | 07-H | 5.90 (s) | | 09-OH | 5.33 | | 11-Ha | 1.61 (m) | | 11-He | 2.01 (m) | | 12-Ha | 1.24 (m) | | 12-He | 1.24 (m) | | 14-OH | 5.37 | | 15-Ha | 1.66 (m) | | 15-Hb | 1.77 (m) | | 16-Ha | 1.89 (m) | | 16-Hb | 1.28 (m) | | 17-H | 1.83 (m) | | 18-Me | 0.66 (s) | | 19-Me | 1.14 (s) | | 20-H | 1.40 (m) | | 21-Me | 0.91 (d, 6.5) | | 22-Ha | 1.33 (m) | | 22-Hb | 1.02 (m) | | 23-Ha | 1.89 (m) | | 23-Hb | 1.35 (m) | | 24-Ha | 1.34 (m) | | 24-Hb | 1.24 (m) | | 25-OH | 4.09 | | 26-Me | 1.06 (s) | | 27-Me | 1.06 (s) |
|
| |
| M.P. | °C ; | | [α]D26 | + 7.0 (c 0.1, MeOH) | | UV (MeOH) λ max (ε) | 208 (1859) ; 266 (693) ; | | IR (KBr) ν max (cm-1) | 3628, 3385, 2924, 2854, 1669, 1635, 1458, 881 |
| |
| |
| |
| |
Permanent link to this datasheet: HYOUSTERONE C
|
|
