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Year of first isolation: |
2015 |
| Formula: | C24H32O7 |
| Molecular weight: | 432 |
| 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]2C1(OC(=O)C=C1)C)O)C)O)C » 
| | IUPAC Name | 5-methyl-5-((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)furan-2(5H)-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | RSJRQEANRMFNKN-URTOIKHCSA-N | | InChI | InChI=1S/C24H32O7/c1-21-10-16(27)15(26)8-12(21)14(25)9-13-20(21)17(28)11-22(2)18(4-7-24(13,22)30)23(3)6-5-19(29)31-23/h5-6,9,12,15-18,20,26-28,30H,4,7-8,10-11H2,1-3H3/t12-,15+,16-,17+,18-,20+,21-,22+,23?,24+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HRESI-MS | 455.20418 [M+Na]+, expected 455.20402 for C24H32O7Na | | ESI-MS m/z | 433 [M+H]+, 415 [MH - H2O]+, 397 [MH - 2H2O]+, 379 [MH - 3H2O]+, 361 [MH - 3H2O]+ |
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| D2O | | 01 | 39.2 | | 02 | 69.4 | | 03 | 69.4 | | 04 | 33.7 | | 05 | 53.5 | | 06 | 210.5 | | 07 | 124.2 | | 08 | 166.7 | | 09 | 43.4 | | 10 | 40.8 | | 11 | 70.1 | | 12 | 43.2 | | 13 | 48.9 | | 14 | 86.7 | | 15 | 32.3 | | 16 | 23.3 | | 17 | 52.7 | | 18 | 20.4 | | 19 | 25.3 | | 20 | 95.4 | | 21 | 25.8 | | 22 | 167.2 | | 23 | 120.9 | | 24 | 179.0 |
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| D2O | | 01-Ha | 1.41 (t, 13) | | 01-He | 2.50 (dd, 13, 3.9) | | 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 | 2.33 (dd, 12.1, 5.4) | | 07-H | 5.98 (d, 2.6) | | 09-H | 3.13 (dd, 8.8, 2.6) | | 11-Ha | 4.20 (m) | | 12-Ha | 2.13 | | 12-He | 2.13 | | 15-Ha | 2.05 | | 15-Hb | 1.68 | | 16-Ha | 1.87 | | 16-Hb | 1.51 | | 17-H | 2.75 (t, 9.5) | | 18-Me | 0.76 (s) | | 19-Me | 1.10 (s) | | 21-Me | 1.61 (s) | | 22-H | 7.92 (d, 5.7) | | 23-Ha | 6.15 (d, 5.7) |
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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: 11-HYDROXY-SIDISTERONE
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