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Year of first isolation: |
2015 |
| Formula: | C19H28O6 |
| Molecular weight: | 352 |
| Occurence in plants: |
Callisia fragrans [Commelinaceae] »  ![Wikipedia: Callisia fragrans [Commelinaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CC(C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2O)O)C)O)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,11R,13R,14R,17S)-2,3,11,14,17-pentahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | 51787-31-6 | | PubChem CID | 122223272 | InChiKey
[ ChemIDPlus: search ] | CYGYYGTWJRXVQY-VWLFNPANSA-N | | InChI | InChI=1S/C19H28O6/c1-17-7-13(22)12(21)5-9(17)11(20)6-10-16(17)14(23)8-18(2)15(24)3-4-19(10,18)25/h6,9,12-16,21-25H,3-5,7-8H2,1-2H3/t9-,12+,13-,14+,15-,16+,17-,18+,19+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HR-ESI-MS | m/z 387.1589 [M+Cl] (calc. 387.1580 for C19H28O6Cl) | | CI-MS (NH3) m/z | |
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| CD3OD | | 01 | 39.1 | | 02 | 68.9 | | 03 | 68.6 | | 04 | 33.3 | | 05 | 52.9 | | 06 | 206.7 | | 07 | 122.2 | | 08 | 165.0 | | 09 | 43.3 | | 10 | 40.0 | | 11 | 69.4 | | 12 | 40.3 | | 13 | 48.2 | | 14 | 83.0 | | 15 | 31.5 | | 16 | 29.8 | | 17 | 78.9 | | 18 | 16.5 | | 19 | 24.7 |
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| CD3OD | | 01-Ha | 1.40 (dd, 12.5, 12.5) | | 01-He | 2.61 (dd, 3.5, 12.5) | | 02-Ha | 4.03 (ddd, 3.5, 3.5, 12.5) | | 03-He | 3.97 (ddd, 2.5, 2.5, 3.5) | | 04-Ha | 1.79 (ddd, 2.5, 13.5, 13.5) | | 04-He | 1.70 (ddd, 3.5, 3.5, 13.5) | | 05-H | 2.36 (dd, 3.5, 13.5) | | 07-H | 5.79 (d, 2.5) | | 09-H | 3.16 (dd, 2.5, 9.0) | | 11-Ha | 4.11 (m) | | 12-Ha | 2.18 (t, 11.5) | | 12-He | 1.90 (dd, 6.0, 11.5) | | 15-Ha | 1.60 (m) | | 15-Hb | 2.09 (dd, 7.0, 12.0) | | 16-Ha | 1.60 (m) | | 16-Hb | 2.30 (m) | | 17-H | 4.36 (dd, 6.5, 9.0) | | 18-Me | 0.72 (s) | | 19-Me | 1.09 (s) |
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| M.P. | °C ; | | [a]D25 | -20.9 (c = 0.1; MeOH) | | IR (KBr) nmax (cm-1) | 3376, 1690, 1250 | | UV (EtOH) lmax (log e) | () ; |
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Permanent link to this datasheet: CALLECDYSTEROL A
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