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Year of first isolation: |
1999 |
| Formula: | C29H46O7 |
| Molecular weight: | 506 |
| 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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| Canonical SMILES | CC(C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(=C)C)O | 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]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(=C)C)C(O)C)O)O)O)C)C » 
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1C2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(=C)C)C(C)O)O)O)O)C)C »
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1C2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(=C)C)C(C)O)O)O)O)C)C »
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5-(1-hydroxyethyl)-6-methylhept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 100975967 | InChiKey
[ ChemIDPlus: search ] | VEIMPAGTQSNXNE-YAUYKCKZSA-N | | InChI | InChI=1S/C29H46O7/c1-15(2)17(16(3)30)11-25(34)28(6,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,4)18(19)7-9-27(24,29)5/h12,16-18,20,22-25,30,32-36H,1,7-11,13-14H2,2-6H3/t16?,17-,18+,20+,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 488, 470, 452, 434, 363, 345, 327, 300, 282, 187, 169, 151, 143, 125 (base peak), 107 | | HR-FAB-MS | [M+H]+ 507.3295 (calculated 507.3333 for C29H47O7) |
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| C5D5N | | 01 | 38.02 (t) | | 02 | 68.17 (d) | | 03 | 60.08 (d) | | 04 | 32.56 (t) | | 05 | 51.44 (d) | | 06 | 203.54 (s) | | 07 | 121.56 (d) | | 08 | 166.32 (s) | | 09 | 34.47 (d) | | 10 | 38.68 (s) | | 11 | 21.13 (t) | | 12 | 31.98 (t) | | 13 | 48.04 (s) | | 14 | 84.11 s) | | 15 | 31.72 (t) | | 16 | 21.38 (t) | | 17 | 49.95 (d) | | 18 | 17.86 (q) | | 19 | 24.51 (q) | | 20 | 76.73 (s) | | 21 | 21.65 (q) | | 22 | 74.27 (d) | | 23 | 32.80 (t) | | 24 | 53.91 d) | | 25 | 147.19 (s) | | 26 | 113.22 (t) | | 27 | 19.99 (q) | | 28 | 69.30 (d) | | 29 | 23.16 (q) |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.20 (m) | | 03-He | 4.27 (m) | | 04-Ha | | | 04-He | | | 05-H | 3.05 (dd, 13.2, 3.6) | | 07-H | 6.29 (d, 2.2) | | 09-H | 3.62 (br, t, 10.4) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.97 (br, t, 8.8) | | 18-Me | 1.18 (s) | | 19-Me | 1.09 (s) | | 21-Me | 1.58 (s) | | 22-H | 3.93 (m) | | 23-Ha | | | 23-Hb | | | 24-H | 2.87 (br, dt, 9.8, 2.8) | | 26-H | 4.91 (d, 2.2) , 4.97 (d, 2.2) | | 27-Me | 1.77 (s) | | 28-H | 3.96 (m) | | 29-Me | 1.40 (d, 5.9) |
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| M.P. | | | [α]D20 | + 64.8 ° (c 0.77; MeOH) | | IR (KBr) ν max (cm-1) | 4300, 2960, 1640 | | UV (EtOH) λ max (log ε) | 244 (4.090) |
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Permanent link to this datasheet: DECUMBESTERONE A
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