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Year of first isolation: |
2023 |
| Formula: | C29H44O8 |
| Molecular weight: | 520 |
| Occurence in plants: |
Ajuga spectabilis [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga spectabilis [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@@]4([C@](C)([C@H](O)[C@@H]5[C@@H](CC)[C@H](C)C(O5)=O)O)[H])=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (3S,4S,5S)-5-((1R,2R)-1,2-dihydroxy-2-((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)propyl)-4-ethyl-3-methyldihydrofuran-2(3H)-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | QHMFBDXCUNQLMU-LVYYGNRBSA-N | | InChI | InChI=1S/C29H44O8/c1-6-15-14(2)25(34)37-23(15)24(33)28(5,35)22-8-10-29(36)17-11-19(30)18-12-20(31)21(32)13-26(18,3)16(17)7-9-27(22,29)4/h11,14-16,18,20-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16?,18-,20+,21-,22-,23-,24+,26+,27+,28+,29+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 521.3107 [M+H]+, calculated for C29H45O8+ 531.3109 |
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| CD3OD | | 01 | 37.4 | | 02 | 68.7 | | 03 | 68.5 | | 04 | 32.9 | | 05 | 51.8 | | 06 | 206.4 | | 07 | 122.3 | | 08 | 167.6 | | 09 | 35.1 | | 10 | 39.3 | | 11 | 21.6 | | 12 | 51.1 | | 13 | 48.7 | | 14 | 85.2 | | 15 | 31.9 | | 16 | 21.6 | | 17 | 51.1 | | 18 | 18.0 | | 19 | 24.4 | | 20 | 78.1 | | 21 | 22.6 | | 22 | 73.3 | | 23 | 81.5 | | 24 | 43.8 | | 25 | 38.1 | | 26 | 183.8 | | 27 | 11.8 | | 28 | 19.7 | | 29 | 13.5 |
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| CD3OD | | 01-Ha | 1.79 | | 01-Hb | 1.43 (dd,12.2, 13.6) | | 02-Ha | 3.84 (ddd, 3.3, 4.7, 12.2) | | 03-Ha | 3.95 (q, 3.3) | | 04-Ha | 1.70 | | 04-Hb | ? | | 05-H | 2.39 | | 07-H | 5.82 (d 2.6) | | 09-H | 3.16 (dd, 13.1, 4.8 | | 11-Ha | 1.70 | | 11-Hb | 1.84 | | 12-Ha | 2.16 (td, 13.1, 4.8) | | 12-Hb | 1.92 (m) | | 14-H | - | | 15-Ha | 1.60 (m) | | 15-Hb | 2.01 | | 16-Ha | 1.70 | | 16-Hb | 2.01 | | 17-Ha | 2.39 | | 18-Me | 0.91 (s) | | 19-Me | 0.97 (s) | | 20-H | - | | 21-Me | 1.31 (s) | | 22-H | 3.51 | | 23-H | 4.81 (d, 7.7) | | 24-H | 2.71 | | 25-H | 2.71 | | 26-Me | - | | 27-Me | 1.31` | | 28-H | 1.60 | | 29-Me | 1.02 (t, 7.3) |
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| M.P. | — °C ; | | [α]D25 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | nm (-) ; |
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Permanent link to this datasheet: SPECTASTERONE B
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