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Year of first isolation: |
2015 |
| Formula: | C19H28O7 |
| Molecular weight: | 368 |
| 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)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@](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)O)C » 
| | IUPAC Name | (2S,3R,5S,9R,10R,11R,13R,14R,17S)-2,3,5,11,14,17-hexahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 122223271 | InChiKey
[ ChemIDPlus: search ] | FGIXTODYLMKIOS-QFROWGBGSA-N | | InChI | InChI=1S/C19H28O7/c1-16-7-12(22)15-9(18(16,25)4-3-13(16)23)5-14(24)19(26)8-11(21)10(20)6-17(15,19)2/h5,10-13,15,20-23,25-26H,3-4,6-8H2,1-2H3/t10-,11+,12+,13-,15+,16+,17+,18+,19+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HR-ESI-MS | m/z 403.1537 [M+Cl] (calc. 403.1530 for C19H28O7Cl) | | CI-MS (NH3) m/z | |
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| CD3OD | | 01 | 35.3 | | 02 | 68.7 | | 03 | 70.3 | | 04 | 36.6 | | 05 | 80.6 | | 06 | 202.6 | | 07 | 120.6 | | 08 | 164.4 | | 09 | 46.8 | | 10 | 46.0 | | 11 | 70.2 | | 12 | 40.3 | | 13 | 48.2 | | 14 | 83.0 | | 15 | 31.4 | | 16 | 29.8 | | 17 | 78.8 | | 18 | 16.5 | | 19 | 17.3 | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | |
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| CD3OD | | 01-Ha | 1.4 (dd, 13.5, 13.5) | | 01-He | 2.60 (dd, 4.5, 13.5) | | 02-Ha | 4.12* | | 03-He | 4.00 (ddd, 2.5, 3.0, 3.0) | | 04-Ha | 2.10 (dd, 2.5, 15.0) | | 04-He | 1.79 (dd, 3.0, 15.0) | | 05-H | | | 07-H | 5.85 (d, 3.0) | | 09-H | 3.22 (dd, 3.0, 9.0) | | 11-Ha | 4.13* | | 12-Ha | 2.18 (t, 12.0) | | 12-He | 1.89 (dd, 5.5, 12.0) | | 15-Ha | 1.60 (m) | | 15-Hb | 2.09 (m) | | 16-Ha | 1.60 (m) | | 16-Hb | 2.30 (m) | | 17-H | 4.35 (dd, 6.5, 9.0) | | 18-Me | 0.72 (s) | | 19-Me | 1.04 (s) |
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| M.P. | °C ; | | [a]D25 | +90.4 (c = 0.1; MeOH) | | IR (KBr) nmax (cm-1) | 3380, 1683, 1230 | | UV (EtOH) lmax (log e) | () ; |
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Permanent link to this datasheet: CALLECDYSTEROL B
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