|
|
|
|
Year of first isolation: |
1978 |
| Formula: | C27H44O9 |
| Molecular weight: | 512 |
| Occurence in plants: |
Rhaponticum integrifolium [Compositae] »  ![Wikipedia: <br />
<b>Warning</b>: preg_replace() [<a href='function.preg-replace'>function.preg-replace</a>]: No ending delimiter '&' found in <b>/usr/local/www/apache22/data/ecdybase.org/www/sheet.inc</b> on line <b>63</b><br />](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | [C@@H]1([C@]2([C@@](C[C@H]([C@H]1O)O)(C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)O)C)O » 
| | IUPAC Name | | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | NVWOXHIJJRKUQA-RUFJGOCRSA-N | | InChI | InChI=1S/C27H44O9/c1-22(2,33)9-8-18(29)25(5,34)17-7-11-26(35)15-12-19(30)27(36)13-16(28)20(31)21(32)24(27,4)14(15)6-10-23(17,26)3/h12,14,16-18,20-21,28-29,31-36H,6-11,13H2,1-5H3/t14-,16+,17-,18+,20+,21+,23+,24-,25+,26+,27+/m0/s1 |
| |
| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 476 (M - 2x18)+ (3), 458 (11), 440 (13), 422 (5), 416 (5), 395 (3), 390 (65), 384 (6), 377 (26), 372 (10), 359 (17), 354 (19), 341 (19), 332 (7), 324 (21), 323 (4), 273 (65), 272 (74), 256 (47), 255 (94), 229 (40), 228 (53), 227 (38) | | HR-MS | |
|
|
| C5D5N | | 01 | | | 02 | | | 03 | | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | |
|
| C5D5N | | 01-Ha | 4.23 | | 02-Ha | 4.23 | | 03-He | 4.23 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.14 | | 09-Ha | 3.45 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.09 (s ) | | 19-Me | 1.43 (s ) | | 21-Me | 1.43 (s ) | | 22-H | 3.71 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.25 (s ) | | 27-Me | 1.25 (s ) |
|
| |
| M.P. | 186-190 °C | | [α]D20 | +43.6 ? 2 ° (c 0.55; MeOH) | | IR (KBr) ν max (cm-1) | 3420 (OH), 1710 (CO), 1660 (cyclohexenone) | | UV (EtOH) λ max (log ε) | 240 (4.10) |
| |
| |
| |
| |
Permanent link to this datasheet: INTEGRISTERONE B
|
|
