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Year of first isolation: |
2018 |
| Formula: | C29H44O7 |
| Molecular weight: | 504 |
| 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 | | 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)[C@H]2O[C@@H](O1)C(C(C2)C(O)C)C)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-((1S,4S,5S,7S)-3-(1-hydroxyethyl)-4,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | FDZXRXVYBSQBHN-DBINMSDCSA-N | | InChI | InChI=1S/C29H44O7/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/h11,14-17,19,21-25,30,32-34H,6-10,12-13H2,1-5H3/t14?,15?,16?,17-,19-,21+,22-,23-,24-,25-,26+,27+,28-,29+/m0/s1 |
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| CI-MS (NH3) m/z | | | HR-ESI-MS m/z | 505.3199 [M+H], calc. for C29H45O7 505.3169 | | EI-MS m/z (relative intensity %) | |
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| DMSO | | 01 | 37.1 | | 02 | 67.2 | | 03 | 67.1 | | 04 | 30.8 | | 05 | 50.8 | | 06 | 203.0 | | 07 | 121.2 | | 08 | 165.6 | | 09 | 33.7 | | 10 | 38.1 | | 11 | 21.3 | | 12 | 32.0 | | 13 | 46.5 | | 14 | 83.4 | | 15 | 30.4 | | 16 | 22.5 | | 17 | 53.2 | | 18 | 17.1 | | 19 | 24.3 | | 20 | 83.5 | | 21 | 18.9 | | 22 | 83.3 | | 23 | 20.4 | | 24 | 36.5 | | 25 | 35.2 | | 26 | 105.3 | | 27 | 11.6 | | 28 | 66.0 | | 29 | 12.6 |
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| DMSO | | 01-Ha | 1.70-1.90 (m) | | 01-He | 1.70-1.90 (m) | | 02-Ha | 4.45 (d, 6.0) | | 03-He | 4.37 (d, 2.8) | | 04-Ha | 1.58-1.70 (m) | | 04-He | 2.01 (ddd, 4.0, 12.8) | | 05-H | 3.00 (t, 8.0) | | 07-H | 5.65 (brs) | | 09-H | 3.54 (w1/2 = 26) | | 11-Ha | 1.48 (m) | | 11-He | 1.55 (m) | | 12-Ha | 2.20 (tdd, 4.0, 12.8) | | 12-He | 1.58-1.70 (m) | | 15-Ha | 1.58-1.70 (m) | | 15-Hb | 1.58-1.70 (m) | | 16-Ha | 1.70-1.90 (m) | | 16-Hb | 1.70-1.90 (m) | | 17-H | 2.54 (D, 9.6) | | 18-Me | 0.68 (s) | | 19-Me | 0.84 (s) | | 21-Me | 1.34 (s) | | 22-H | 4.34(d, 4.8) | | 23-Ha | 1.40-1.45 (m) | | 23-Hb | 1.40-1.45 (m) | | 24-H | 1.20-1.30 (m) | | 25-H | 1.20-1.30 (m) | | 26-H | 5.17 (s) | | 27-Me | 0.85 (d, 8.8)) | | 28-H | 3.96 (brs) | | 29-Me | 0.88 (d, 7.2) | | [] 14-OH | 4.74 (s) | | [] 3-OH | 3.77 (brs) | | [] Z-OH | 3.62 (brs) |
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| M.P. | | | [α]D22 | (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
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Permanent link to this datasheet: AJUGACETALSTERONE E
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