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Year of first isolation: |
1987 |
Formula: | C34H48O6 |
Molecular weight: | 552 |
Occurence in plants: |
Silene wallichiana [Caryophyllaceae] »
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Occurence in animals: |
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Canonical SMILES | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5 | 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)OC(=O)c1ccccc1)O)C)C »
| IUPAC Name | [2-(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] benzoate | CAS-RN | | PubChem CID | 571185 | InChiKey [ ChemIDPlus: search ] | RAXMPURNZKMKND-UHFFFAOYSA-N | InChI | InChI=1S/C34H48O6/c1-21(29(14-15-31(2,3)38)40-30(37)22-9-7-6-8-10-22)24-13-18-34(39)26-20-28(36)27-19-23(35)11-16-32(27,4)25(26)12-17-33(24,34)5/h6-10,20-21,23-25,27,29,35,38-39H,11-19H2,1-5H3 |
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CI-MS (NH3) m/z | | EI-MS m/z (relative intensity %) | 552 (M)+ (5), 534 (7), 524 (15), 519 (4), 506 (16), 476 (1.7), 430 (3), 412 (23), 402 (22), 397 (24), 394 (23), 384 (41), 379 (11), 369 (11), 351 (10), 332 (7), 331 (11), 303 (2), 285 (41), 284 (66), 233 (82), 122 (benzoic acid) (22), 105 (100), 99 (59), 81 (59), 77 (59), 69 (59), 51 (10). | 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 | | 28 | | 29 | |
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C5D5N | 01-Ha | | 01-He | | 02-Ha | | 03-He | 3.96 | 04-Ha | | 04-He | | 05-H | | 07-H | 6.08 | 09-Ha | | 11-Ha | | 11-He | | 12-Ha | | 12-He | | 14-H | | 15-Ha | | 15-Hb | | 16-Ha | | 16-Hb | | 17-H | | 18-Me | 0.63 (s ) | 19-Me | 0.90 (s ) | 21-Me | 1.13 (d, 6) | 22-H | 5.47 | 23-Ha | | 23-Hb | | 24-Ha | | 24-Hb | | 25-H | | 26-Me | 1.20 (s ) | 27-Me | 1.20 (s ) | Others: | 7.40 (3H), 8.19 (2H) |
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M.P. | 182-185 °C ; | [α]D20 | + 141.1 ? 2 ° (c 0.40; MeOH) | IR (KBr) ν max (cm-1) | 3400-3440 (OH), 1665 (cyclohexenone), 1740, 1290, 1610, 710; | UV (EtOH) λ max (log ε) | 234 (4.09) ; |
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Permanent link to this datasheet: 2-DEOXYECDYSONE 22-BENZOATE
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