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Year of first isolation: |
2015 |
| Formula: | C29H46O9 |
| Molecular weight: | 538 |
| Occurence in plants: |
Ajuga turkestanica [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga turkestanica [Lamiaceae (alt. Labiatae)]](/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]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)OC(=O)C)O)O)C)O)C » 
| | IUPAC Name | (2R,3R)-2,6-dihydroxy-6-methyl-2-((2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-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)heptan-3-yl acetate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | JSZPYTWGCGPQIT-MWPSDTLYSA-N | | InChI | InChI=1S/C29H46O9/c1-15(30)38-23(8-9-25(2,3)35)28(6,36)22-7-10-29(37)17-12-18(31)16-11-19(32)20(33)13-26(16,4)24(17)21(34)14-27(22,29)5/h12,16,19-24,32-37H,7-11,13-14H2,1-6H3/t16-,19+,20-,21+,22-,23+,24+,26-,27+,28+,29+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HRESI-MS | 561.30340 [M+Na]+, expected 561.30318 for C29H46O9Na | | ESI-MS m/z | 539 [M+H]+, 503 [MH - 2H2O]+, 485 [MH - 3H2O]+, 479 [MH - CH3COOH]+, 443 [MH - 2H2O - CH3COOH]+, 425 [MH - 3H2O - CH3COOH]+, 407 [MH - 4H2O - CH3COOH]+ |
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| D2O | | 01 | 39.4 | | 02 | 69.6 | | 03 | 69.6 | | 04 | 33.9 | | 05 | 53.6 | | 06 | 211.0 | | 07 | 124.2 | | 08 | 167.9 | | 09 | 43.7 | | 10 | 41.3 | | 11 | 70.5 | | 12 | 43.9 | | 13 | 49.6 | | 14 | 87.2 | | 15 | 32.7 | | 16 | 22.6 | | 17 | 51.5 | | 18 | 20.0 | | 19 | 25.4 | | 20 | 79.3 | | 21 | 22.5 | | 22 | 82.3 | | 23 | 26.9 | | 24 | 41.9 | | 25 | 73.9 | | 26 | 30.0 | | 27 | 30.0 | | Ac-1´ | 177.2 | | Ac-2´ | 23.1 |
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| D2O | | 01-Ha | 1.40 (t, 13) | | 01-He | 2.48 (dd, 13.1, 4) | | 02-Ha | 4.10 (m, w1/2 = 11) | | 03-He | 4.10 (m, w1/2 = 11) | | 04-Ha | 1.74 | | 04-He | 1.79 | | 05-H | 2.31 | | 07-H | 5.99 (d, 2.6) | | 09-H | 3.13 (dd, 8.8, 2.6) | | 11-Ha | 4.22 (m, w1/2 = 27, ddd, 10.8, 9, 6.1) | | 12-Ha | 2.07 (dd, 12.3, 12) | | 12-He | 2.27 (dd, 12.7, 6) | | 15-Ha | 2.06 | | 15-Hb | 1.69 | | 16-Ha | 1.89 | | 16-Hb | 1.95 | | 17-H | 2.35 (t, 9.7) | | 18-Me | 0.85 (s) | | 19-Me | 1.09 (s) | | 21-Me | 1.36 (s) | | 22-H | 4.85 (dd, 10.2, 1.5) | | 23-Ha | 1.54 (m) | | 23-Hb | 1.77 (m) | | 24-Ha | 1.46 (m) | | 24-Hb | 1.52 (m) | | 26-Me | 1.22 (s) | | 27-Me | 1.22 (s) | | CH3-CO- | 2.174 (s) |
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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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Permanent link to this datasheet: TURKESTERONE 22-ACETATE
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