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Year of first isolation: |
2021 |
| Formula: | C39H64O17 |
| Molecular weight: | 804 |
| Occurence in plants: |
Silene tatarinowii [Caryophyllaceae] »  ![Wikipedia: Silene tatarinowii [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@H]4[C@](C)([C@H](O)CCC(C)(O)C)O)=O)([H])C[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O6)[C@@H](O)[C@@H](CO)O5)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-3-(((2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,14-dihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | XTTUTXJVCFWKEU-IPYTTYCSSA-N | | InChI | InChI=1S/C39H64O17/c1-35(2,50)9-8-26(44)38(5,51)25-7-11-39(52)18-12-20(42)19-13-22(21(43)14-36(19,3)17(18)6-10-37(25,39)4)53-34-31(49)32(28(46)24(16-41)55-34)56-33-30(48)29(47)27(45)23(15-40)54-33/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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| HRESIMS (positive ion mode) m/z
| 827.4034 [M+Na]+, calc. for C39H64O17Na 827.4041 |
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| C5D5N | | 01 | 39.0 | | 02 | 68.6 | | 03 | 81.5 | | 04 | 32.2 | | 05 | 52.9 | | 06 | 203.4 | | 07 | 122.0 | | 08 | 167.1 | | 09 | 34.7 | | 10 | 39.8 | | 11 | 21.5 | | 12 | 32.4 | | 13 | 48.5 | | 14 | 84.6 | | 15 | 32.4 | | 16 | 22.2 | | 17 | 50.6 | | 18 | 18.4 | | 19 | 24.7 | | 20 | 77.4 | | 21 | 22.0 | | 22 | 78.1 | | 23 | 28.0 | | 24 | 43.2 | | 25 | 70.1 | | 26 | 30.6 | | 27 | 30.5 | | [Gal] 1' | 104.2 | | [Gal] 2' | 71.3 | | [Gal] 3' | 79.9 | | [Gal] 4' | 71.8 | | [Gal] 5' | 73.1 | | [Gal] 6' | 61.3 | | [Gal] 1" | 103.7 | | [Gal] 2" | 71.8 | | [Gal] 3" | 71.6 | | [Gal] 4" | 71.8 | | [Gal] 5" | 73.9 | | [Gal] 6" | 63.1 |
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| C5D5N | | 01-Ha | 2.13 (m) | | 01-Hb | 1.73 (m) [Gal] 1'-H 5.77 (d, 3.6) | | 02-Ha | 4.06 (m) [Gal] 2'-H 4.70 (m) | | 03-He | 4.72 (m) [Gal] 3'-H 4.06 (m) | | 04-Ha | 2.13 (m) [Gal] 4'-H 4.50 (m) | | 04-Hb | 1.86 (m) [Gal] 5'-H 4.70 (m) | | 05-H | 2.47 (dd, 12.6, 2.4) [Gal] 6'-Ha 4.56 (m) | | 07-H | 6.21 (s) [Gal] 6'-Hb 4.28 (m) | | 09-H | 3.47 (t, 8.2) | | 11-Ha | 1.76 (m) | | 11-Hb | 1.66 (m) | | 12-Ha | 2.55 (m) [Gal] 2 | | 12-Hb | 1.98 (m) [Gal] 3 | | 15-Ha | 2.13 (m) [Gal] 4 | | 15-Hb | 1.76 (m) [Gal] 5 | | 16-Ha | 2.44 (m) [Gal] 6 | | 16-Hb | 2.09 (m) [Gal] 6 | | 17-H | 2.97 (t, 8.4) | | 18-Me | 1.20 (s) | | 19-Me | 0.93 (s) | | 21-Me | 1.59 (s) | | 22-H | 3.86 (m) | | 23-Ha | 2.13(m) | | 23-Hb | 1.81 (m) | | 24-Ha | 2.29 (m) | | 24-Hb | 1.81 (m) | | 26-Me | 1.36 (s) | | 27-Me | 1.36 (s) | | [Gal] 1'-H | 5.77 (d, 3.6) | | [Gal] 2'-H | 4.70 (m) | | [Gal] 3'-H | 4.06 (m) | | [Gal] 4'-H | 4.50 (m) | | [Gal] 5'-H | 4.70 (m) | | [Gal] 6'-Ha | 4.56 (m) | | [Gal] 6'-Hb | 4.28 (m) | | [Gal] 1"-H | 5.53 (d, 1.6) | | [Gal] 2"-H | 4.54 (m) | | [Gal] 3"-H | 4.70 (m) | | [Gal] 4"-H | 4.54 (m) | | [Gal] 5"-H | 4.90 (m) | | [Gal] 6"Ha | 4.44 (m) | | [Gal] 6"Hb | 4.31 (m) |
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| M.P. | — °C | | [α]D25 | 47.8 (c 0.2; MeOH) | | IR (KBr) ν max | 3393, 2963, 2940, 1653, 1379, 1057 (cm-1) | | UV (MeOH) λ max | 230, 270 (nm) |
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Permanent link to this datasheet: SILENEOSIDE J
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