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Year of first isolation: |
1996 |
| Formula: | C29H46O7 |
| Molecular weight: | 506 |
| Occurence in plants: |
Ajuga [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga [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(CCC2[C@](C)([C@@H](CC(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 | 44566372 | InChiKey
[ ChemIDPlus: search ] | VEIMPAGTQSNXNE-JMNVJSFWSA-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+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HR-MS | |
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| C5D5N | | 01 | 38.0 | | 02 | 68.0 | | 03 | 68.1 | | 04 | 32.5 | | 05 | 51.4 | | 06 | 203.0 | | 07 | 121.5 | | 08 | 166.2 | | 09 | 34.5 | | 10 | 38.6 | | 11 | 21.3 | | 12 | 31.9 | | 13 | 48.0 | | 14 | 84.1 | | 15 | 31.9 | | 16 | 21.1 | | 17 | 49.9 | | 18 | 17.8 | | 19 | 24.4 | | 20 | 76.7 | | 21 | 21.6 | | 22 | 74.3 | | 23 | 32.8 | | 24 | 51.4 | | 25 | 147.2 | | 26 | 113.1 | | 27 | 20.0 | | 28 | 69.3 | | 29 | 23.1 |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.16 (m, w1/2=20) | | 03-He | 4.22 (m, w1/2=12) | | 04-Ha | | | 04-He | | | 05-H | 2.93 | | 07-H | 6.25 (d, 1.9) | | 09-H | 3.59 (m, w1/2=23) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.83 | | 18-Me | 1.20 | | 19-Me | 1.05 | | 21-Me | 1.54 | | 22-H | 3.89 (m, w1/2=9) | | 23-Ha | | | 23-Hb | | | 24-H | 3.00 | | 26-H | | | 27-Me | 1.74 | | 28-H | 3.92 (m, w1/2=11) | | 29-Me | 1.36 (d, 6.3) |
| CDCl3 | | 01-Ha | | | 01-He | | | 02-Ha | 3.83 (d, 12) | | 03-He | 3.90 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 5.84 | | 09-H | 3.12 (bt, 9.3) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.24 (td, 8.4, 3.9) | | 18-Me | 0.92 | | 19-Me | 0.86 | | 21-Me | 1.19 | | 22-H | 3.44 (d, 10.8) | | 23-Ha | | | 23-Hb | | | 24-H | | | 26-H | 4.68 | | 27-Me | 1.57 | | 28-H | | | 29-Me | 1.11 (d, 6) |
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| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: AJUGASTERONE B'
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