|
|
|
|
Year of first isolation: |
2018 |
| Formula: | C27H44O7 |
| Molecular weight: | 480 |
| Occurence in plants: |
Serratula cichoracea [Asteraceae] »  ![Wikipedia: Serratula cichoracea [Asteraceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | CC(C)CCC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)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]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](CCC(C)C)O)O)O)C)O)C » 
| | IUPAC Name | (2S,3R,5R,10R,11R,13R,14S)-17-[(2S,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 44231360 | InChiKey
[ ChemIDPlus: search ] | LQGNCUXDDPRDJH-GXSDRAAHSA-N | | InChI | InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21?,22+,23?,24-,25+,26-,27+/m0/s1 |
| |
| EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | | | HR-ESIMS | 503.2974 [M+Na]+, calc. for C27H44O7Na 503.2985 |
|
|
| CD3OD | | 01 | 39.94 | | 02 | 69.76 | | 03 | 69.42 | | 04 | 34.11 | | 05 | 53.62 | | 06 | 207.60 | | 07 | 123.57 | | 08 | 166.62 | | 09 | 43.80 | | 10 | 40.76 | | 11 | 70.36 | | 12 | 44.63 | | 13 | 52.30 | | 14 | 85.74 | | 15 | 32.67 | | 16 | 22.37 | | 17 | 51.13 | | 18 | 19.72 | | 19 | 25.45 | | 20 | 78.82 | | 21 | 21.82 | | 22 | 78.66 | | 23 | 31.32 | | 24 | 38.48 | | 25 | 30?05 | | 26 | 24.24 | | 27 | 23.59 |
|
| CD3OD | | 01-Ha | 1.23 (dd, 12.9; 4.3) | | 01-He | 2.48 (dd, 13.9, 4.3) | | 02-Ha | 3.92 (dt, 11.2, 4.3) | | 03-He | 3.86 (q, 3.0) | | 04-Ha | 1.67 (td, 13.5, 2.5) | | 04-He | 1.60 (dt, 13.5, 3.5) | | 05-H | 2.24 (dd, 12.9, 3.8) | | 07-H | 5.70 (dd, 2.8, 0.8) | | 09-H | 3.05 (dd, 9.0, 2.9) | | 11-H | 4.01 (ddd 10.6, 8.8;, 6.8) | | 12-Ha | 2.09 (dd, 12.3, 10.6) | | 12-He | 2.03 (dd, 12.3, 6.1) | | 15-Ha | 1.86 (m) | | 15-Hb | 1.48 (m) | | 16-Ha | 1.88 (m) | | 16-Hb | 1.61 (m) | | 17-H | 2.34 (t, 11.2) | | 18-Me | 0.77 (s) | | 19-Me | 0.97 (s) | | 21-Me | 1.10 (s) | | 22-H | 3.23 | | 23-Ha | 1.17 (m) | | 23-Hb | 1.65 (m) | | 24-Ha | 1.37 (m) | | 24-Hb | 1.15 (m) | | 25-H | 1.48 | | 26-Me | 0.81 (d, 6.6) | | 27-Me | 0.83 (d, 6.6) |
|
| |
| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
| |
| |
| |
| |
Permanent link to this datasheet: 22-EPI-AJUGASTERONE C
|
|
