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Year of first isolation: |
2016 |
| Formula: | C29H46O8 |
| Molecular weight: | 522 |
| Occurence in plants: |
Serratula coronata [Asteraceae] »  ![Wikipedia: Serratula coronata [Asteraceae]](/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=C3[C@@H]2[C@@H](C[C@]4([C@]3(CCC4[C@](C)([C@@H](CCC(C)C)O)O)O)C)OC(=O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,11R,13R,14S)-17-((2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl)-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-11-yl acetate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | OCGAZNRRSVSPMA-UCVYCMEUSA-N | | InChI | InChI=1S/C29H46O8/c1-15(2)7-8-24(34)28(6,35)23-9-10-29(36)18-12-19(31)17-11-20(32)21(33)13-26(17,4)25(18)22(37-16(3)30)14-27(23,29)5/h12,15,17,20-25,32-36H,7-11,13-14H2,1-6H3/t17-,20+,21-,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 %) | | | MS-Maldi-TOF | 545.3089 [M+Na]+, calculated for C29H46O8Na 545.3090 |
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| CD3OD | | 01 | 39.0 | | 02 | 68.9 | | 03 | 68.8 | | 04 | 32.9 | | 05 | 52.6 | | 06 | 205.5 | | 07 | 123.7 | | 08 | 164.3 | | 09 | 39.8 | | 10 | 40.4 | | 11 | 72.9 | | 12 | 39.1 | | 13 | 47.6 | | 14 | 84.6 | | 15 | 31.9 | | 16 | 21.7 | | 17 | 50.5 | | 18 | 18.7 | | 19 | 24.6 | | 20 | 77.7 | | 21 | 21.0 | | 22 | 78.1 | | 23 | 30.6 | | 24 | 37.8 | | 25 | 29.4 | | 26 | 23.6 | | 27 | 22.9 | | Ac 1´ | 172.4 | | Ac 2´ | 21.8 |
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| CD3OD | | 01-Ha | 1.49 (m) | | 01-He | 1.65 (m) | | 02-Ha | 4.00 (m) | | 03-He | 4.00 (br, s) | | 04-Ha | 1.74 (m) | | 04-He | 1.81 (m) | | 05-H | 2.37 (m) | | 07-H | 5.89 (d, 2.0) | | 09-H | 3.47 (dd, 2.0, 8.5) | | 11-H | 5.34 (dd, 8.5, 16.0) | | 12-Ha | 2.20 (m) | | 12-He | 2.40 (m) | | 15-Ha | 2.01 (m) | | 15-Hb | 1.66 (m) | | 16-Ha | 1.73 (m) | | 16-Hb | 2.02 (m) | | 17-H | 2.39 (m) | | 18-Me | 0.95 (s) | | 19-Me | 1.04 (s) | | 21-Me | 1.17 (s) | | 22-H | 3.33 (m) | | 23-Ha | 1.23 (m) | | 23-Hb | 1.53 (m) | | 24-Ha | 1.25 (m) | | 24-Hb | 1.48 (m) | | 25-H | 1.58 (m) | | 26-Me | 0.94 (d, 4.4) | | 27-Me | 0.92 (d, 4.4) | | CH3-CO | 2.13 (s) |
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| M.P. | 247-248 °C ; | | [α]D21 | + 58 ° (c 0.68 ; EtOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
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Permanent link to this datasheet: AJUGASTERONE C 11-ACETATE
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