|
|
|
|
Year of first isolation: |
1995 |
| Formula: | C27H45O8P |
| Molecular weight: | 528 |
| Occurence in plants: |
|
|
| Occurence in animals: |
Bombyx mori [Bombycidae] »  ![Wikipedia: Bombyx mori [Bombycidae]](/images/wikipedia.png)
|
|
| |
| Canonical SMILES | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OP(=O)(O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@@H](C1)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)[C@@H](CCC(C)(C)O)OP(=O)([O-])[O-])O)C)C » 
| | IUPAC Name | [(2S,3R)-2-[(3R,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] dihydrogen phosphate | | CAS-RN | | | PubChem CID | 101926988 | InChiKey
[ ChemIDPlus: search ] | AOKIBCRWTSJHIE-PBWAMUABSA-N | | InChI | InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17+,18+,19-,21-,23+,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 | |
|
| CD3OD | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-He | | | 03-Ha | 3.56 (m, w1/2=21) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 5.81 (d, 2.2) | | 09-Ha | unclear | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.746 (s ) | | 19-Me | 0.914 (s ) | | 20-H | | | 21-Me | 0.983 (d, 6) | | 22-H | 4.20 (m, w1/2=22) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.173 (s ) | | 27-Me | 1.186 (s ) |
| D2O | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-He | | | 03-Ha | 3.70 (m, w1/2=21) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 5.98 (m ) | | 09-Ha | 3.18 (m ) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.737 (s ) | | 19-Me | 0.914 (s ) | | 20-H | | | 21-Me | 0.959 (d, 6) | | 22-H | 4.16 (m, w1/2=21) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.216 (s ) | | 27-Me | 1.216 (s ) |
|
| |
| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | |
| |
| |
| |
| |
Permanent link to this datasheet: 3-EPI-2-DEOXYECDYSONE 22-PHOSPHATE
|
|
