|
|
|
|
Year of first isolation: |
2008 |
| Formula: | C28H44O7 |
| Molecular weight: | 492 |
| Occurence in plants: |
Polyporus umbellatus [Fungi] »  ![Wikipedia: Polyporus umbellatus [Fungi]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | CC(C)C(C)C(C1C(C2C(O1)CC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)(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(C[C@H]1[C@@H]2[C@@]([C@@H](O1)[C@H](C(C(C)C)C)O)(C)O)O)C)C » 
| | IUPAC Name | (2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-en-19-one | | CAS-RN | | | PubChem CID | 44450022 | InChiKey
[ ChemIDPlus: search ] | WLJSJUHWAWNUMY-TWQLGMOSSA-N | | InChI | InChI=1S/C28H44O7/c1-13(2)14(3)22(32)24-27(6,33)23-21(35-24)12-28(34)16-9-18(29)17-10-19(30)20(31)11-25(17,4)15(16)7-8-26(23,28)5/h9,13-15,17,19-24,30-34H,7-8,10-12H2,1-6H3/t14?,15-,17-,19+,20-,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1 |
| |
| EI-MS m/z (relative intensity %) | | | FAB-MS m/z | 493 [M+H]+ | | HRFAB-MS | 493.31601 (calculated for C28H45O7 493.31653) |
|
|
| CD3OD | | 01 | 37.3 | | 02 | 68.6 | | 03 | 68.5 | | 04 | 32.8 | | 05 | 51.9 | | 06 | 205.6 | | 07 | 122.0 | | 08 | 167.1 | | 09 | 34.7 | | 10 | 39.4 | | 11 | 21.6 | | 12 | 31.2 | | 13 | 47.8 | | 14 | 86.2 | | 15 | 43.0 | | 16 | 83.0 | | 17 | 63.6 | | 18 | 18.5 | | 19 | 24.4 | | 20 | 80.9 | | 21 | 26.6 | | 22 | 84.7 | | 23 | 72.8 | | 24 | 42.5 | | 25 | 31.3 | | 26 | 24.4 | | 27 | 21.1 | | 28 | 10.0 |
|
| CD3OD | | 01-H | 1.79 (m), 1.42 (m) | | 02-Ha | 3.81 (dt, 11.9, 4.1) | | 03-He | 3.94 (brs, w1/2=6) | | 04-H | 1.70 (m) | | 05-H | 2.38 (dd, 12.7, 5.0) | | 07-H | 5.76 (d, 2.4) | | 09-H | 3.15 (m) | | 11-H | 1.82 (m), 1.76 (m) | | 12-H | 2.12 (m), 1.80 (m) | | 15-H | 2.14 (dd, 13.3, 7.4), 2.08 (dd, 13.3, 4.8) | | 16-H | 4.65 (m) | | 17-H | 2.54 (d, 7.4) | | 18-Me | 1.18 (s) | | 19-Me | 0.99 (s) | | 21-Me | 1.43 (s) | | 22-H | 3.94 (d, 9.4) | | 23-H | 3.78 (dd, 9.4, 1.9) | | 24-H | 1.40 (m) | | 25-H | 1.81 (m) | | 26-Me | 0.95 (d, 6.7) | | 27-Me | 0.92 (d, 6.7) | | 28-Me | 0.87 (d, 7.0) |
|
| |
| M.P. | °C ; | | [α]D22 | +10.1 ° (c 0.05; MeOH) | | IR (KBr) ν max (cm-1) | 3396, 2961, 2873, 1644, 1623, 1562, 1413, 1384, 1054 | | UV (EtOH) λ max (log ε) | 240 (1.2) ; |
| |
| |
| |
| |
Permanent link to this datasheet: POLYPOROID A
|
|
