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Year of first isolation: |
2023 |
| Formula: | C27H42O4 |
| Molecular weight: | 430 |
| Occurence in plants: |
Dianthus superbus [Caryophyllaceae] »  ![Wikipedia: Dianthus superbus [Caryophyllaceae]](/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@](C)(C5CCC(C)(C)O5)[H])=O)([H])C[C@@H](O)CC1 » 
| | IUPAC Name | (3S,5R,10R,13R,14S,17R)-17-((1S)-1-(5,5-dimethyltetrahydrofuran-2-yl)ethyl)-3,14-dihydroxy-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 ] | CTKBYYKSXYHLOB-LAPFGNHISA-N | | InChI | InChI=1S/C27H42O4/c1-16(23-9-10-24(2,3)31-23)18-8-13-27(30)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30H,6-14H2,1-5H3/t16-,17-,18+,19?,21-,23?,25+,26+,27+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 453.2979 [M+Na]+ , calculated for C27H42O4Na+ 453.2981 |
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| CD3OD | | 01 | 28.5 | | 02 | 27.7 | | 03 | 64.1 | | 04 | 31.9 | | 05 | 50.9 | | 06 | 205.5 | | 07 | 120.6 | | 08 | 167.1 | | 09 | 33.3 | | 10 | 36.4 | | 11 | 20.5 | | 12 | 30.8 | | 13 | 48.0 | | 14 | 84.0 | | 15 | 30.8 | | 16 | 25.9 | | 17 | 47.9 | | 18 | 15.4 | | 19 | 23.6 | | 20 | 37.8 | | 21 | 12.1 | | 22 | 80.6 | | 23 | 24.5 | | 24 | 38.6 | | 25 | 80.3 | | 26 | 28.1 | | 27 | 27.5 |
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| CD3OD | | 01-Ha | 1.47 (m) | | 01-Hb | 1.61 (m) | | 02-Ha | 1.68 (m) | | 02-He | 1.80 (m) | | 03-He | 4.00 (br, s) | | 04-Ha | 1.80 (m) | | 04-Hb | 1.58 (m) | | 05-H | 2.43 (dd, 12.1,4.1) | | 07-H | 5.82 (d, 2.1) | | 09-H | 3.16 (m) | | 11-Ha | 1.74 (m) | | 11-Hb | 1.61 (m) | | 12-Ha | 2.08 (m) | | 12-Hb | 1.77 (m) | | 15-Ha | 1.96 (m) | | 15-Hb | 1.60 (m) | | 16-Ha | 1.99 (m) | | 16-Hb | 1.52 (m) | | 17-H | 1.94 (m) | | 18-Me | 0.70 (s) | | 19-Me | 0.97 (s) | | 20-H | 1.85 (m) | | 21-Me | 0.91 (d, 6.4) | | 22-H | 4.10 (m) | | 23-Ha | 1.81 (m) | | 23-Hb | 1.76 (m) | | 24-Ha | 1.76 (m) | | 24-Hb | 1.72 (m) | | 26-Me | 1.25 (s) | | 27-Me | 1.25 (s) |
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| M.P. | — °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | 3410 (OH), 1650 (CYCLOHEXENONE) | | UV (MeOH) λ max (log ε) | 243 nm (3.99) ; |
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Permanent link to this datasheet: SUPERECDYSONE A
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