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Year of first isolation: |
2003 |
| Formula: | C31H50O7 |
| Molecular weight: | 534 |
| Occurence in plants: |
Serratula chinensis [Asteraceae] »  ![Wikipedia: Serratula chinensis [Asteraceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | 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]2CC[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@@H](CCC(C)(C)O)O[C@H](O1)CCC)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-((2R,4R,5R)-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-propyl-1,3-dioxolan-4-yl)-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | ORLMIYMVQLLMHV-HXALOHLKSA-N | | InChI | InChI=1S/C31H50O7/c1-7-8-26-37-25(11-12-27(2,3)35)30(6,38-26)24-10-14-31(36)19-15-21(32)20-16-22(33)23(34)17-28(20,4)18(19)9-13-29(24,31)5/h15,18,20,22-26,33-36H,7-14,16-17H2,1-6H3/t18-,20-,22+,23-,24-,25+,26+,28+,29+,30+,31+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | ESI-MS m/z (%) | 573 [M+K]+, 557 [M+Na]+, (100), 535 [M+H]+ (22) | | CI-MS (NH3) m/z | |
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| C5D5N | | 01 | 38.1 (t) | | 02 | 68.1 (d) | | 03 | 68.1 (d) | | 04 | 32.5 (t) | | 05 | 51.4 (d) | | 06 | 203.7 (s) | | 07 | 121.9 (d) | | 08 | 165.7 (s) | | 09 | 34.5 (d) | | 10 | 38.7 (s) | | 11 | 21.1 (t) | | 12 | 31.7 (t) | | 13 | 47.8 (s) | | 14 | 84.2 (s) | | 15 | 31.6 (t) | | 16 | 22.4 (t) | | 17 | 50.9 (d) | | 18 | 17.3 (q) | | 19 | 24.5 (q) | | 20 | 84.2 (s) | | 21 | 23.4 (q) | | 22 | 84.7 (d) | | 23 | 24.4 (t) | | 24 | 42.2 (t) | | 25 | 69.4 (s) | | 26 | 30.2 (q) | | 27 | 29.9 (q) | | [but] 1 | 104.4 (d) | | [but] 2 | 38.1 (t) | | [but] 3 | 17.9 (t) | | [but] 4 | 14.4 (q) |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.17 (br, dd, 3.6, 11.6) | | 03-He | 4.23 (br, s,) | | 04-Ha | | | 04-He | | | 05-H | 3.00 (dd, 3.2, 12.8) | | 07-H | 6.26 (d, 2.0) | | 09-H | 3.55 (br, t, 8.0) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.79 (m) | | 18-Me | 1.04 (s) | | 19-Me | 1.05 (s) | | 21-Me | 1.32 (s) | | 22-H | 3.87 (br, d, 9.6) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.37 (s) | | 27-Me | 1.38 (s) | | H-1' | 5.09 (t, 4.8) | | H-2' | 1.73 (2H, m) | | H-3' | 1.52 (2H, m) | | H-4' | 0.92 (3H, t, 7.6) |
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| M.P. | °C ; | | [α]D28 | +55.0 ° (c 0.1; MeOH) | | IR (KBr) ν max (cm-1) | 3425, 2964, 1653, 1380, 1057 | | UV (EtOH) λ max (log ε) | 241.8 (4.0) ; |
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Permanent link to this datasheet: 20-HYDROXYECDYSONE-20,22-BUTYLIDENE ACETAL
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