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Year of first isolation: |
2016 |
| Formula: | C29H44O7 |
| Molecular weight: | 504 |
| 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]1O)OC(=O)C)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H]1OC(CC1)(C)C)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-((R)-1-((R)-5,5-dimethyltetrahydrofuran-2-yl)-1-hydroxyethyl)-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | SVOFAMJVPSVGKI-OQQOFWQASA-N | | InChI | InChI=1S/C29H44O7/c1-16(30)35-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)34)28(6,33)24-9-10-25(2,3)36-24/h13,17,19,21-24,32-34H,7-12,14-15H2,1-6H3/t17-,19-,21-,22+,23-,24+,26+,27+,28+,29+/m0/s1 |
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| CI-MS (NH3) m/z | | | HR-MS | | | EI-MS m/z (relative intensity %) | |
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| CD3OD | | 01 | 38.6 | | 02 | 67.2 | | 03 | 71.9 | | 04 | 30.4 | | 05 | 52.7 | | 06 | 205.6 | | 07 | 122.1 | | 08 | 168.4 | | 09 | 35.3 | | 10 | 39.8 | | 11 | 21.7 | | 12 | 32.4 | | 13 | 48.5 | | 14 | 85.3 | | 15 | 31.9 | | 16 | 21.8 | | 17 | 51.9 | | 18 | 18.2 | | 19 | 24.4 | | 20 | 77.2 | | 21 | 20.8 | | 22 | 85.6 | | 23 | 28.6 | | 24 | 39.7 | | 25 | 81.9 | | 26 | 28.5 | | 27 | 29.1 | | 3-OAC | 21.2, 172.6 |
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| CD3OD | | 01-Ha | 1.42 (t, 12.5) | | 01-He | 1.93 | | 02-Ha | 3.97 (dt, 12.5, 3.5) | | 03-He | 5.15 (q ~3.5) | | 04-Ha | 1.77 | | 04-He | 1.77 | | 05-H | 2.22 (dd, 12.5, 5.0) | | 07-H | 5.82 (d, 2.5) | | 09-H | 3.19 (ddd, 12.0, 6.5, 2.5) | | 11-Ha | 1.69 | | 11-He | 1.82 | | 12-Ha | 2.16 (td, 13.0, 5.0) | | 12-He | 1.87 | | 15-Ha | 1.97 | | 15-Hb | 1.60 | | 16-Ha | 2.00 | | 16-Hb | 1.82 | | 17-H | 2.37 (t, 9.0) | | 18-Me | 0.85 (s) | | 19-Me | 0.99 (s) | | 21-Me | 1.22 (s) | | 22-H | 3.92 (dd, 8.5, 6.0) | | 23-Ha | 1.90 | | 23-Hb | 1.75 | | 24-Ha | 1.75 | | 24-Hb | 1.75 | | 26-Me | 1.24 (s) | | 27-Me | 1.25 (s) | | OAc | 2.11 (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: SHIDASTERONE 3-ACETATE
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