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Year of first isolation: |
2016 |
| Formula: | C29H46O8 |
| Molecular weight: | 522 |
| Occurence in plants: |
Cyanotis arachnoidea [Commelinaceae] »  ![Wikipedia: Cyanotis arachnoidea [Commelinaceae]](/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]1OC(=O)C)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)O)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,11R,13R,14S)-17-((2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl)-3,11,14-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-2-yl acetate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | OJHBARZZNBDVOD-DUVCGGAPSA-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)22(37-16(3)30)14-26(17,4)25(18)21(33)13-27(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 %) | | | HR-MS | |
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| CD3OD | | 01 | 36.1 | | 02 | 73.4 | | 03 | 65.8 | | 04 | 33.3 | | 05 | 52.6 | | 06 | 206.0 | | 07 | 122.8 | | 08 | 165.7 | | 09 | 43.0 | | 10 | 40.0 | | 11 | 69.6 | | 12 | 43.7 | | 13 | 48.7 | | 14 | 85.0 | | 15 | 31.9 | | 16 | 21.6 | | 17 | 50.4 | | 18 | 19.0 | | 19 | 24.7 | | 20 | 77.9 | | 21 | 21.1 | | 22 | 78.0 | | 23 | 30.6 | | 24 | 37.8 | | 25 | 29.3 | | 26 | 22.9 | | 27 | 23.6 | | 3-OAC | 21.3, 172.6 |
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| CD3OD | | 01-Ha | 1.62 (t, 12.5) | | 01-He | 2.56 (dd, 12.5, 4.0) | | 02-Ha | 5.13 (ddd, 12.5, 4.0, 3.0) | | 03-He | 4.18 (q ~3.0) | | 04-Ha | 1.68 (ddd, 13.0, 4.0, 3.0) | | 04-He | 1.84 (td, 13.0, 3.0 | | 05-H | 2.39 (dd, 13.0, 4.0) | | 07-H | 5.82 (d, 2.5) | | 09-H | 3.19 (dd, 9.0, 2.5) | | 11-H | 4.09 (ddd, 11.5, 9.0, 6.0) | | 12-Ha | 2.15 (dd, 12.0, 6.0) | | 12-He | 2.22 (t, ~12.0 | | 15-Ha | 1.97 | | 15-Hb | 1.58 | | 16-Ha | 1.98 | | 16-Hb | 1.73 | | 17-H | 2.42 (t, 9.0) | | 18-Me | 0.88 (s) | | 19-Me | 1.09 (s) | | 21-Me | 1.19 (s) | | 22-H | 3.32 | | 23-Ha | 1.57 | | 23-Hb | 1.23 | | 24-Ha | 1.47 | | 24-Hb | 1.23 | | 25-H | 1.57 | | 26-Me | 0.92 (d, 6.5)) | | 27-Me | 0.93 (d, 6.5)) | | OAc | 2.05 (s) |
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| M.P. | °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
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Permanent link to this datasheet: AJUGASTERONE C 2-ACETATE
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