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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](O)[C@@H](CO[C@@H]6[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O6)O5)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-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 ] | QMUZULHLTKODCA-SYNZRBLOSA-N | | InChI | InChI=1S/C39H64O17/c1-35(2,50)9-8-26(43)38(5,51)25-7-11-39(52)18-12-20(41)19-13-22(21(42)14-36(19,3)17(18)6-10-37(25,39)4)54-34-32(49)30(47)28(45)24(56-34)16-53-33-31(48)29(46)27(44)23(15-40)55-33/h12,17,19,21-34,40,42-52H,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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| HR-ESI-MS (positive ion mode) m/z | 827.4049 [M+Na]+, calc. for C39H64O17Na 827.4041 |
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| C5D5N | | 01 | 39.9 | | 02 | 68.5 | | 03 | 80.2 | | 04 | 32.1 | | 05 | 53.0 | | 06 | 204.3 | | 07 | 122.1 | | 08 | 167.8 | | 09 | 34.8 | | 10 | 39.1 | | 11 | 21.5 | | 12 | 32.4 | | 13 | 48.6 | | 14 | 84.6 | | 15 | 32.2 | | 16 | 22.2 | | 17 | 50.6 | | 18 | 18.4 | | 19 | 24.8 | | 20 | 77.5 | | 21 | 22.0 | | 22 | 78.1 | | 23 | 28.0 | | 24 | 43.2 | | 25 | 70.2 | | 26 | 30.7 | | 27 | 30.5 | | [Gal] 1" | 101.0 | | [Gal] 2" | 71.4 | | [Gal] 3" | 71.8 | | [Gal] 4" | 71.4 | | [Gal] 5" | 72.4 | | [Gal] 6" | 63.0 | | [Glc] 1' | 104.4 | | [Glc] 2' | 73.0 | | [Glc] 3' | 80.5 | | [Glc] 4' | 72.1 | | [Glc] 5' | 79.8 | | [Glc] 6' | 68.7 |
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| C5D5N | | 01-Ha | 2.12 (m) | | 01-Hb | 1.75 (m) | | 02-Ha | 4.06 (m) | | 03-He | 4.02 (m) | | 04-Ha | 2.33 (m) | | 04-Hb | 1.85 (m) | | 05-H | 2.76 (dd) 10.1, 3.0) | | 07-H | 6.20 (s) | | 09-H | 3.50 (t, 8.3) | | 11-Ha | 1.82 (m) | | 11-Hb | 1.67 (m) | | 12-Ha | 2.60 (m) | | 12-Hb | 2.01 (m) | | 15-Ha | 2.10 (m) | | 15-Hb | 1.85 (m) | | 16-Ha | 2.45 (m) | | 16-Hb | 2.10 (m) | | 17-H | 3.02 (t, 8.1) | | 18-Me | 1.22 (s) | | 19-Me | 0.99 (s) | | 21-Me | 1.62 (s) | | 22-H | 3.90 (m) | | 23-Ha | 2.18(m) | | 23-Hb | 1.85 (m) | | 24-Ha | 2.33 (m) | | 24-Hb | 1.85 (m) | | 26-Me | 1.40 (s) | | 27-Me | 1.40 (s) | | [Gal] 1''-H | 5.56 (d, 3.0) | | [Gal] 2''-H | 4.67 (m) | | [Gal] 3''-H | 4.79 (m) | | [Gal] 4''-H | 4.67 (m) | | [Gal] 5''-H | 4.63 (m) | | [Gal] 6''Ha | 4.42 (m) | | [Gal] 6''Hb | 4.42 (m) | | [Glc] 1'-H | 5.49 (d, 3.0) | | [Glc] 2'-H | 4.73 (m) | | [Glc] 3'-H | 4.63 (m) | | [Glc] 4'-H | 4.51 (m) | | [Glc] 5'-H | 4.50 (m) | | [Glc] 6'-Ha | 4.59 (m) | | [Glc] 6'-Hb | 4.25 (m) |
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| M.P. | — °C | | [α]D25 | 48.5 (c 0.2; MeOH) | | IR (KBr) ν max | 3393, 2963, 2940, 1653, 1379, 1057 (cm-1) | | UV (MeOH) λ max | 232 nm, 275 nm |
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Permanent link to this datasheet: SILENEOSIDE I
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