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Year of first isolation: |
1982 |
| Formula: | C39H64O17 |
| Molecular weight: | 804 |
| Occurence in plants: |
Silene brahuica [Caryophyllaceae] »  ![Wikipedia: Silene brahuica [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)OC6C(C(C(C(O6)CO)O)O)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)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[C@@H]1C(C([C@H](C(O1)CO)O)O)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | 84699-93-4 | | PubChem CID | 196289 | InChiKey
[ ChemIDPlus: search ] | YVHRNKWYKHUPFK-PTBVRURDSA-N | | InChI | InChI=1S/C39H64O17/c1-35(2,50)9-8-26(56-34-32(49)30(47)28(45)24(16-41)55-34)38(5,51)25-7-11-39(52)18-12-20(42)19-13-22(53-33-31(48)29(46)27(44)23(15-40)54-33)21(43)14-36(19,3)17(18)6-10-37(25,39)4/h12,17,19,21-34,40-41,43-52H,6-11,13-16H2,1-5H3/t17-,19-,21-,22+,23+,24+,25-,26+,27-,28-,29-,30-,31+,32+,33-,34+,36+,37+,38+,39?/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 642 (M-162)+ (0.5), 624 (1), 606 (3), 588 (17), 570 (3), 490 (3), 462 (10), 444 (12), 429`(17), 426 (41), 411 (19), 409 (20), 363 (11), 345 (45), 327 (46), 309 (27), 300 (27), 163 (10), 161 (10), 145 (11), 143 (10), 99 (100), 81 (36), 69 (35). | | HR-MS | |
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| C5D5N | | 01 | | | 02 | 68.0 | | 03 | 68.0 | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 3.96 | | 03-He | 3.96 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.03 | | 09-Ha | 3.34 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.09 | | 19-Me | 0.86 | | 21-Me | 1.51 | | 22-H | 3.61 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.26 | | 27-Me | 1.31 | | H-1" | 5.45 | | H-1' | 5.40 |
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| M.P. | 236-238 °C | | [α]D22 | + 110.7 ? 2 ° (c 0.51; MeOH) | | IR (KBr) ν max (cm-1) | 3370-3420 (OH), 1660 (cyclohexenone) | | UV (EtOH) λ max (log ε) | 246 (4.11) |
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Permanent link to this datasheet: SILENEOSIDE B
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