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Year of first isolation: |
2020 |
| Formula: | C31H50O7 |
| Molecular weight: | 534 |
| Occurence in plants: |
Serratula coronata [Asteraceae] »  ![Wikipedia: Serratula coronata [Asteraceae]](/images/wikipedia.png)
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@]4([H])[C@@]5(C)OC(C)(CC)O[C@@H]5CCC(C)(O)C)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-17-((4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl)-2,3,14-trihydroxy-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 ] | DKVPGOCNUYCCFL-GLOWIFEQSA-N | | InChI | InChI=1S/C31H50O7/c1-8-29(6)37-25(11-12-26(2,3)35)30(7,38-29)24-10-14-31(36)19-15-21(32)20-16-22(33)23(34)17-27(20,4)18(19)9-13-28(24,31)5/h15,18,20,22-25,33-36H,8-14,16-17H2,1-7H3/t18?,20-,22+,23-,24-,25+,27+,28+,29?,30+,31+/m0/s1 |
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| CD3OD | | 01 | 37.43 | | 02 | 68.73 | | 03 | 68.53 | | 04 | 32.86 | | 05 | 51.78 | | 06 | 206.39 | | 07 | 122.12 | | 08 | 167.61 | | 09 | 35.19 | | 10 | 39.23 | | 11 | 21.54 | | 12 | 32.39 | | 13 | * | | 14 | 85.50 | | 15 | 31.75 | | 16 | 22.47 | | 17 | 50.69 | | 18 | 17.66 | | 19 | 24.43 | | 20 | 85.32 | | 21 | 22.91 | | 22 | 83.03 | | 23 | 24.74 | | 24 | 42.23 | | 25 | 71.11 | | 26 | 29.07 | | 27 | 29.44 | | 28 O-C-O | 109.92 | | 29 OCCH3 | 24.11 | | 30 CCH2CH3 | 36.12 34.50 | | 31 CCH2CH3 | 9.42 8.98 |
| DMSO-d6 | | 01 | 36.57 | | 02 | 66.72 | | 03 | 66.54 | | 04 | 31.48 | | 05 | 50.02 | | 06 | 202.87 | | 07 | 120.50 | | 08 | 164.57 | | 09 | 33.15 | | 10 | 37.53 | | 11 | 20.01 | | 12 | 30.58 | | 13 | 46.67 | | 14 | 83.61 | | 15 | 30.15 | | 16 | 20.92 | | 17 | 48.80 | | 18 | 16.54 | | 19 | 23.80 | | 20 | 82.95 | | 21 | 21.98 | | 22 | 81.14 | | 23 | 23.14 | | 24 | 40.99 | | 25 | 68.40 | | 26 | 28.91 | | 27 | 29.64 | | 28 O-C-O | 107.78 | | 29 OCCH3 | 23.63 | | 30 CCH2CH3 | 36.12 34.50 | | 31 CCH2CH3 | 9.42 8.98 |
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| CD3OD | | 01-Ha | | | 01-He | | | 02-Ha | | | 03-He | | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | | | 09-H | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 14-H | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | | | 19-Me | | | 20-H | | | 21-Me | | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 25-H | | | 26-Me | | | 27-Me | |
| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | | | 03-He | | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | | | 09-H | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 14-H | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | | | 19-Me | | | 20-H | | | 21-Me | | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 25-H | | | 26-Me | | | 27-Me | |
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| M.P. | — °C | | [α]D20 | ± ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | — (—) |
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| GLC | | | HPLC | | | HPTLC | | | TLC | | | LC | Isolated from the low-polar (chloroform) fraction |
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Permanent link to this datasheet: 20-HYDROXYECDYSONE 20,22-(BUT-2-YLIDENE) ACETAL
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