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Year of first isolation: |
2022 |
| Formula: | C29H44O9 |
| Molecular weight: | 536 |
| Occurence in plants: |
Ajuga multiflora [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga multiflora [Lamiaceae (alt. Labiatae)]](/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@@H]4[C@@](C)(O)[C@H](O5)C[C@H]([C@@H](O)C)[C@H](CO)C5=O)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (3R,4S,6R)-6-((1R)-1-hydroxy-1-((2S,3R,5R,10R,13R,14S,17S)-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)ethyl)-4-((S)-1-hydroxyethyl)-3-(hydroxymethyl)tetrahydro-2H-pyran-2-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | PPIUTJKDCXSNNX-RJRZVDSCSA-N | | InChI | InChI=1S/C29H44O9/c1-14(31)15-9-24(38-25(35)16(15)13-30)28(4,36)23-6-8-29(37)18-10-20(32)19-11-21(33)22(34)12-26(19,2)17(18)5-7-27(23,29)3/h10,14-17,19,21-24,30-31,33-34,36-37H,5-9,11-13H2,1-4H3/t14-,15+,16-,17?,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HRESIMS (positive ion mode) m/z
| 537.3065 [M+H]+ calculated 537.3058 for C29H45O9 |
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| DMSO-d6 | | 01 | 36.6 | | 02 | 66.8 | | 03 | 66.6 | | 04 | 31.5 | | 05 | 50.1 | | 06 | 202.6 | | 07 | 120.5 | | 08 | 165.1 | | 09 | 33.1 | | 10 | 37.6 | | 11 | 20.1 | | 12 | 30.8 | | 13 | 46.9 | | 14 | 83.0 | | 15 | 30.4 | | 16 | 20.2 | | 17 | 48.6 | | 18 | 17.2 | | 19 | 23.9 | | 20 | 75.7 | | 21 | 20.8 | | 22 | 73.6 | | 23 | 34.0 | | 24 | 41.0 | | 25 | 49.8 | | 26 | 177.0 | | 27 | 58.9 | | 28 | 79.7 | | 29 | 19.7 |
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| DMSO-d6 | | 01-Ha | | | 01-Hb | | | 02-Ha | | | 03-He | | | 04-Ha | | | 04-Hb | | | 05-H | | | 07-H | 5.63 (s) | | 09-H | 3.0 (m) | | 11-Ha | | | 11-Hb | | | 12-Ha | 2.02 (td, 13.0, 4.6) | | 12-Hb | 2.02 (td, 13.0, 4.6) | | 15-Ha | | | 15-Hb | | | 16-Ha | 1.85 (m) | | 16-Hb | 1.85 (m) | | 17-H | | | 18-Me | 0.76 (s) | | 19-Me | 0.83 (s) | | 21-Me | 1.06 (s) | | 22-H | 3.31 (d, 11.0) | | 23-Ha | | | 23-Hb | | | 24-H | 2.28 (m) | | 25-H | 2.46 (d, 3.3) | | 26-Me | – | | 27-Me | | | 28-H | 4.21 (dq, 12.2, 6.0) | | 29-Me | 1.33 (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) | 247 nm (-) ; |
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Permanent link to this datasheet: 27-HYDROXY-PRECYASTERONE
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