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Year of first isolation: |
2008 |
| Formula: | C29H42O7 |
| Molecular weight: | 502 |
| Occurence in plants: |
Ajuga macrosperma var. breviflora [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga macrosperma var. breviflora [Lamiaceae (alt. Labiatae)]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC1=C(CC2C(OC1O2)(C)C3CCC4(C3(CCC5C4=CC(=O)C6C5(CC(C(C6)O)O)C)C)O)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@]1(C)C2O[C@H](O1)C(=C(C2)C(C)O)C)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R,5R,7R)-3-(1-hydroxyethyl)-4,7-dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 102394043 | InChiKey
[ ChemIDPlus: search ] | UYEKBNLCYQTLMH-HWZCWWNDSA-N | | InChI | InChI=1S/C29H42O7/c1-14-16(15(2)30)10-24-28(5,36-25(14)35-24)23-7-9-29(34)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,15,17,19,21-25,30,32-34H,6-10,12-13H2,1-5H3/t15?,17-,19-,21+,22-,23-,24+,25+,26+,27+,28+,29+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HR-ESI-MS | m/z 521.3140 [M+H], calc for C29H45O7 521.3114 | | CI-MS (NH3) m/z | |
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| C5D5N | | 01 | 37.5 | | 02 | 67.9 | | 03 | 67.8 | | 04 | 32.2 | | 05 | 51.1 | | 06 | 203.6 | | 07 | 121.4 | | 08 | 165.9 | | 09 | 34.1 | | 10 | 38.4 | | 11 | 22.0 | | 12 | 31.3 | | 13 | 47.4 | | 14 | 83.7 | | 15 | 31.1 | | 16 | 22.0 | | 17 | 54.6 | | 18 | 16.4 | | 19 | 24.1 | | 20 | 85.3 | | 21 | 23.2 | | 22 | 80.0 | | 23 | 26.0 | | 24 | 132.4 | | 25 | 129.8 | | 26 | 101.2 | | 27 | 14.7 | | 28 | 64.1 | | 29 | 21.0 |
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| C5D5N | | 01-Ha | 1.91 (t, 12.6) | | 01-He | 2.10 | | 02-Ha | 4.17 (w1/2 = 21.2, d 10.3) | | 03-He | 4.25 (m, w1/2 = 9.4) | | 04-Ha | 1.83 | | 04-He | 2.05 (dt, 13.7, 3.7) | | 05-H | 3.01 (dd, 12.9, 3.1) | | 07-H | 6.25 (d, 1.8) | | 09-H | 3.57 (w1/2 = 26) | | 11-Ha | 1.63 | | 11-He | 1.77 | | 12-Ha | 2.50 (td, 13.0, 4.3) | | 12-He | 1.90 | | 15-Ha | 1.81 | | 15-Hb | 1.86 | | 16-Ha | 2.13 | | 16-Hb | 2.22 (m) | | 17-H | 2.87 (t, 8.8) | | 18-Me | 1.02 (s) | | 19-Me | 1.03 (s) | | 21-Me | 1.66 (s) | | 22-H | 4.56 (d, 4.5) | | 23-Ha | 2.67 (dAB, 17.6) | | 23-Hb | 2.75 (dAB, 17.6) | | 26-H | 5.46 (s) | | 27-Me | 1.72 (s) | | 28-H | 4.95 | | 29-Me | 1.36 (d, 6.6) |
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| M.P. | °C ; | | [α]D22 | +253.9 ° (c 0.23; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
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Permanent link to this datasheet: AJUGACETALSTERONE C
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