|
|
|
|
Year of first isolation: |
1987 |
| Formula: | C27H45O10P |
| Molecular weight: | 560 |
| Occurence in plants: |
|
|
| Occurence in animals: |
Pieris brassicae [Lepidoptera] »  ![Wikipedia: Pieris brassicae [Lepidoptera]](/images/wikipedia.png)
|
|
| |
| Canonical SMILES | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)OP(=O)(O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@@H]([C@H]1O)OP(=O)([O-])[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)C » 
| | IUPAC Name | [(2S,3S,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate | | CAS-RN | | | PubChem CID | 11973562 | InChiKey
[ ChemIDPlus: search ] | XHQSOJXDBQUAQI-SRUIHGOJSA-N | | InChI | InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(30)26(5,32)21-7-11-27(33)16-12-18(28)17-13-20(37-38(34,35)36)19(29)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15?,17?,19-,20-,21-,22+,24+,25+,26+,27+/m0/s1 |
| |
| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | 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 | |
|
| D2O | | 01-Ha | 1.22 | | 01-He | 2.15 | | 02-Ha | 3.9 (br ) | | 03-Ha | 3.9 (br ) | | 04-Ha | 1.62 | | 04-He | 2.08 | | 05-H | 2.23 (m ) | | 07-H | 5.98 (d, 2.5) | | 09-Ha | 3.14 (m, w1/2=22) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.34 | | 18-Me | 0.87 (s ) | | 19-Me | 0.99 (s ) | | 21-Me | 1.23 (s ) | | 22-H | 3.43 (d, 10.2) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.24 (s ) | | 27-Me | 1.24 (s ) |
|
| |
| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | |
| |
| |
| |
| |
Permanent link to this datasheet: 3-EPI-20-HYDROXYECDYSONE 3-PHOSPHATE
|
|
