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Year of first isolation: |
2001 |
| Formula: | C33H54O12 |
| Molecular weight: | 642 |
| Occurence in plants: |
Silene pseudotites [Caryophyllaceae] »  ![Wikipedia: Silene pseudotites [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CCC(CC1(C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C)O)OC5C(C(C(C(O5)CO)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@](C[C@H](C1)O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)(C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)O)C » 
| | IUPAC Name | (3S,5S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 11467861 | InChiKey
[ ChemIDPlus: search ] | QCEXHGOWYTZQPZ-QIPRDHPPSA-N | | InChI | InChI=1S/C33H54O12/c1-28(2,40)10-9-22(35)31(5,41)21-8-13-32(42)19-14-23(36)33(43)15-17(6-11-29(33,3)18(19)7-12-30(21,32)4)44-27-26(39)25(38)24(37)20(16-34)45-27/h14,17-18,20-22,24-27,34-35,37-43H,6-13,15-16H2,1-5H3/t17-,18-,20+,21-,22+,24+,25-,26+,27+,29+,30+,31+,32+,33+/m0/s1 |
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| HR-MS | | | EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | 480 (M - sugar)+, 463 (M + H - sugar - H2O)+, 180 (sugar)+ |
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| D2O | | 1-Ha | | | 1-He | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 16-Ha | | | 16-Hb | | | 17-H | 2.32 (t, 9.3) | | 18-Me | 0.875 (s) | | 19-Me | 0.905 (s) | | 2-Ha | | | 2-He | | | 20-H | | | 21-Me | 1.233 (s) | | 22-H | 3.44 (d, 10.5) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.221 (s) | | 27-Me | 1.233 (s) | | 3-He | 4.31 (s, br, w1/2 = 12) | | 4-Ha | | | 4-He | | | 7-H | 5.99 (d, 2.1) | | 9-H | 3.243 (m) | | [sugar] 1' | 4.56 (d, 8) | | [sugar] 2' | 3.30 (dd, 9, 8) | | [sugar] 3' | 3.51 (t, 9.3) | | [sugar] 4' | 3.39 (t, 9.3) | | [sugar] 5' | 3.45 (m) | | [sugar] 6' | 3.71 (dd, 12.4, 5.9) | | [sugar] 6'' | 3.90 (dd, 12.3, 2) |
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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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| HPLC | NP-HPLC, column Zorbax-SIL 250 x 9.4 mm, solvent CH2Cl2-iPrOH-H2O (125:40:3, v/v/v), flow-rate 4 ml.min-1, Ret. 38.0 min (20E 18.5 min). | | GLC | | | HPTLC | | | TLC | |
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Permanent link to this datasheet: 2-DEOXYPOLYPODINE B 3β-D-GLUCOSIDE
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