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Year of first isolation: |
2022 |
| Formula: | C29H44O8 |
| Molecular weight: | 520 |
| Occurence in plants: |
Ajuga decumbens [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga decumbens [Lamiaceae (alt. Labiatae)]](/images/wikipedia.png)
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | O[C@@H]1[C@H](O)C[C@]2(C)[C@](C(C=C3[C@@]2([H])CC[C@]4(C)[C@]3(O)CC[C@H]4[C@@](O)(C)[C@@H](O)C[C@]5([H])[C@@H](C)C(O[C@H]5C)=O)=O)([H])C1 » 
| | IUPAC Name | (3R,4R,5S)-4-((2S,3S)-2,3-dihydroxy-3-((2R,3S,5S,9S,10S,13S,14R,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl)-3,5-dimethyldihydrofuran-2(3H)-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | NEFYSBQJYCICOG-OTFJRSPLSA-N | | InChI | InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m1/s1 |
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| EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | | | HRESIMS (positive ion mode) m/z
| 543.2928 [M+Na]+, calc. 543.2928 |
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| DMSO-d6 | | 01 | 37.1 | | 02 | 67.3 | | 03 | 67.1 | | 04 | 32.1 | | 05 | 50.6 | | 06 | 203.5 | | 07 | 121.1 | | 08 | 165.8 | | 09 | 33.7 | | 10 | 38.2 | | 11 | 20.6 | | 12 | 30.9 | | 13 | 47.5 | | 14 | 83.5 | | 15 | 31.4 | | 16 | 20.7 | | 17 | 49.1 | | 18 | 17.7 | | 19 | 24.4 | | 20 | 76.2 | | 21 | 21.2 | | 22 | 73.9 | | 23 | 20.8 | | 24 | 48.3 | | 25 | 42.0 | | 26 | 179.5 | | 27 | 15.8 | | 28 | 79.9 | | 29 | 19.6 |
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| DMSO-d6 | | 01-Ha | 1.23 (m) | | 01-Hb | 1.55 (m) | | 02-Ha | 3.75 (s) | | 03-He | 3.60 (m) | | 04-Ha | 1.57 (m) | | 04-Hb | 1.48 (m) | | 05-H | 2.21 (m) | | 07-H | 5.63 (d, 2.4) | | 09-H | 3.00 (m) | | 11-Ha | 1.84 (m) | | 11-Hb | 1.76 (m) | | 12-Ha | 1.82 (m) | | 12-Hb | 1.75 (m) | | 15-Ha | 2.01 (m) | | 15-Hb | 1.71 (m) | | 16-Ha | 1.98 (m) | | 16-Hb | 1.86 (m) | | 17-H | 2.19 (m) | | 18-Me | 0.76 (s) | | 19-Me | 0.83 (s) | | 21-Me | 1.07 (s) | | 22-H | 3.32 (dd, 10.2, 5.1) | | 23-Ha | 1.56 (m) | | 23-Hb | 1.49 (m) | | 24-H | 1.89 (m) | | 25-H | 2.44 (m) | | 27-Me | 1.17 (d, 7.1) | | 28-H | 4.15(m) | | 29-Me | 1.32 (d, 6.1) |
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| M.P. | – °C; | | [α]D20 | – (c ; MeOH) | | IR (KBr) ν max (cm-1) | – | | UV (MeOH) λ max (log ε) | nm (-) ; – |
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Permanent link to this datasheet: CYASTERONE EPIMER
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