|
|
|
|
Year of first isolation: |
2017 |
| Formula: | C31H48O7 |
| Molecular weight: | 532 |
| Occurence in plants: |
Laurencia alfredensis [Rhodomelaceae] »  ![Wikipedia: Laurencia alfredensis [Rhodomelaceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | CC(C)CCC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC(=O)C)OC(=O)C)C)C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@H](C[C@H]([C@H]1OC(=O)C)OC(=O)C)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)[C@@H](CCC(C)C)O)O)C)C » 
| | IUPAC Name | [(2S,3R,5S,9R,10R,13R,14S,17R)-2-acetyloxy-14-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate | | CAS-RN | | | PubChem CID | 163107365 | InChiKey
[ ChemIDPlus: search ] | BBLCXUCWSOCCBI-HDERFBHZSA-N | | InChI | InChI=1S/C31H48O7/c1-17(2)8-9-25(34)18(3)21-11-13-31(36)23-14-26(35)24-15-27(37-19(4)32)28(38-20(5)33)16-29(24,6)22(23)10-12-30(21,31)7/h14,17-18,21-22,24-25,27-28,34,36H,8-13,15-16H2,1-7H3/t18-,21+,22-,24+,25+,27+,28-,29+,30+,31+/m0/s1 |
| |
| EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | | | HR-ESI-MS | 533.3488 [MH]+, calculated 533.3478 for C31H49O7 |
|
|
| CDCl3 | | 01 | 36.6 | | 02 | 68.5 | | 03 | 68.3 | | 04 | 21.1 | | 05 | 49.0 | | 06 | 199.4 | | 07 | 127.0 | | 08 | 157.5 | | 09 | 46.8 | | 10 | 38.0 | | 11 | 20.3 | | 12 | 19.9 | | 13 | 48.2 | | 14 | 96.1 | | 15 | 24.7 | | 16 | 25.7 | | 17 | 47.9 | | 18 | 16.4 | | 19 | 14.7 | | 20 | 41.8 | | 21 | 12.8 | | 22 | 74.1 | | 23 | 27.2 | | 24 | 36.0 | | 25 | 28.2 | | 26 | 22.4 | | 27 | 23.0 | | CH3-{C}O- | 169.4 169.6 | | {CH}3-CO- | 21.2 21.2 |
|
| CDCl3 | | 01-Ha | 1.80 (dd, 3.4, 15.0) | | 01-He | 2.01 (m) | | 02-Ha | 4.93 (m) | | 03-He | 5.05 (m) | | 04-Ha | 1.94 (m) | | 04-He | 2.10 (m) | | 05-H | 2.63 (dd, 3.23, 12.2) | | 07-H | 5.93 (d, 2.2) | | 09-H | 2.68 (m) | | 11-Ha | 1.58 (m) | | 11-He | 1.76 (m) | | 12-Ha | 1.68 (m) | | 12-He | 1.94 (m) | | 15-Ha | 1.72 (m) | | 15-Hb | 2.15 (m) | | 16-Ha | 1.52 (m) | | 16-Hb | 1.89 (m) | | 17-H | 1.89 (m) | | 18-Me | 0.75 (s) | | 19-Me | 0.97 (s) | | 20-H | 1.74 (m) | | 21-Me | 0.89 (d, 5.1) | | 22-H | 3.63 (m) | | 23-Ha | 1.23 (m) | | 23-Hb | 1.39 (m) | | 24-Ha | 1.17 (m) | | 24-Hb | 1.39 (m) | | 25-H | 1.56 (m) | | 26-Me | 0.90 (d, 6.4) | | 27-Me | 0.92 (d, 6.4) | | CH3-CO- | 2.04 (s), 2.05 (s) |
|
| |
| M.P. | °C ; | | [α]D20 | + 25.8 ° (c 0.26 ; CHCl3) | | IR (KBr) ν max (cm-1) | 3240, 2925, 1738, 1645, 1375, 1234, 1036 | | UV (MeOH) λ max (log ε) | 222 (3.76) ; |
| |
| |
| |
| |
Permanent link to this datasheet: 14α-HYDROXY-ALFREDENSTEROL
|
|
