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Year of first isolation: |
1986 |
| Formula: | C29H46O6 |
| Molecular weight: | 490 |
| Occurence in plants: |
Silene scabrifolia [Caryophyllaceae] »  ![Wikipedia: Silene scabrifolia [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)OC(=O)C)C)C)O)C(CCC(C)(C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H](C1)OC(=O)C)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)[C@@H](CCC(C)(C)O)O)O)C)C » 
| | IUPAC Name | [(3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate | | CAS-RN | | | PubChem CID | 162981555 | InChiKey
[ ChemIDPlus: search ] | MKHDZPBJZKDHAK-ATVVWJHGSA-N | | InChI | InChI=1S/C29H46O6/c1-17(24(31)10-11-26(3,4)33)20-9-14-29(34)22-16-25(32)23-15-19(35-18(2)30)7-12-27(23,5)21(22)8-13-28(20,29)6/h16-17,19-21,23-24,31,33-34H,7-15H2,1-6H3/t17-,19-,20+,21-,23-,24+,27+,28+,29+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 490 (M)+ (0.2), 473 (2), 454 (27), 444 (2), 439 (2), 412 (3), 397 (2), 384 (3), 379 (4), 374 (25), 356 (27), 341 (31), 327 (27), 326 (34), 305 (27), 281 (7), 276 (8), 275 (6), 267 (7), 266 (7), 251 (27), 217 (27), 216 (27), 215 (17), 99 (100), 81 (65) | | HR-MS | |
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| 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 | |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-He | | | 03-He | 4.87 (m) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.00 (s) | | 09-H | 3.25 (m) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.57 (s) | | 19-Me | 0.87 (s) | | 20-H | | | 21-Me | 1.12 (d, 6) | | 22-H | 4.00 (m) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.25 (s) | | 27-Me | 1.25 (s) | | O-Ac | 1.85 (s) |
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| M.P. | 216-218 °C | | [α]D20 | 131.9 ? 2 ° (c 0.90; MeOH) | | IR (KBr) ν max (cm-1) | 3340-3475, 1665, 1735, 1250 | | UV (EtOH) λ max (log ε) | 245 nm (4.00) |
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| HPTLC | | | GLC | | | HPLC | | | LC | NP column silicagel, solvent CHCl3-MeOH (25:1) |
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Permanent link to this datasheet: 2-DEOXYECDYSONE 3-ACETATE
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