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Year of first isolation: |
2023 |
| Formula: | C27H44O9 |
| Molecular weight: | 512 |
| 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(CC([C@@]3(O)[C@@]4(C)[C@]([C@](C)([C@H](O)CCC(C)C)O)([H])CC3)C2[C@H](O)C4=O)=O)(O)C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5S,10R,11S,13R,14R,17S)-17-((2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl)-2,3,5,11,14-pentahydroxy-10,13-dimethyltetradecahydro-6H-cyclopenta[a]phenanthrene-6,12(7H)-dione | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | ANZLYZLMZKPPID-RPPZASGESA-N | | InChI | InChI=1S/C27H44O9/c1-13(2)6-7-18(30)25(5,34)17-8-9-26(35)14-10-19(31)27(36)12-16(29)15(28)11-23(27,3)20(14)21(32)22(33)24(17,26)4/h13-18,20-21,28-30,32,34-36H,6-12H2,1-5H3/t14?,15-,16+,17-,18+,20?,21-,23+,24-,25+,26+,27+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 513.3063 [M+H]+, calculated for C27H45O9+ 513.3058 |
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| CD3OD | | 01 | 36.3 | | 02 | 68.5 | | 03 | 70.9 | | 04 | 37.3 | | 05 | 82.8 | | 06 | 212.9 | | 07 | 38.7 | | 08 | 40.3 | | 09 | 49.6 | | 10 | 48.1 | | 11 | 73.3 | | 12 | 213.7 | | 13 | 62.2 | | 14 | 89.0 | | 15 | 32.7 | | 16 | 21.5 | | 17 | 44.8 | | 18 | 17.7 | | 19 | 18.4 | | 20 | 77.2 | | 21 | 21.0 | | 22 | 78.2 | | 23 | 30.6 | | 24 | 37.7 | | 25 | 29.3 | | 26 | 23.5 | | 27 | 22.8 |
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| CD3OD | | 01-Ha | 2.32 (dd, 13.6, 4.6) | | 01-Hb | 1.74 | | 02-Ha | 4.16 (ddd, 3.1, 4.6, 12.1) | | 03-Ha | 3.96 (br q, 3.1) | | 04-Ha | 2.30 (dd, 13.1, 4.2) | | 04-Hb | 1.77 | | 05-H | - | | 07-Ha | 2.69 (t, 13.3) | | 07-Hb | 2.29 (dd, 3.1, 13.3) | | 08-H | 2.54 | | 09-H | 2.54 | | 11-Ha | ~ 2.34 | | 11-Hb | ~ 2.34 | | 12-Ha | - | | 12-Hb | - | | 14-Hb | - | | 15-Ha | 1.79 (m) | | 15-Hb | 1.54 (m) | | 16-Ha | 1.74 | | 16-Hb | 2.04 (m) | | 17-Ha | 2.95 (t, 9.5) | | 18-Me | 1.29 (s) | | 19-Me | 1.07 (s) | | 20-H | - | | 21-Me | 1.14 (s) | | 22-H | 3.31 | | 23-H | 1.67 (m), 1.33 (m) | | 24-H | 1.48 (m), 1.24 (m) | | 25-H | 1.58 (m) | | 26-Me | 0.94 (d, 2.4) | | 27-Me | 0.93 (d, 2.4) |
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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 A
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