|
|
|
|
Year of first isolation: |
2010 |
| Formula: | C35H58O12 |
| Molecular weight: | 670 |
| Occurence in plants: |
Pfaffia glomerata [Amaranthaceae] »  ![Wikipedia: Pfaffia glomerata [Amaranthaceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | CCC(CC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@@]([C@@H](CC(C(C)(C)O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)CC)O)(C)O)O)C)C » 
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@@]([C@@H](C[C@H](C(C)(C)O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)CC)O)(C)O)O)C)C »
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@@]([C@@H](C[C@@H](C(C)(C)O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)CC)O) »
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-4-ethyl-2,3-dihydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 101499973 | InChiKey
[ ChemIDPlus: search ] | BVAWEPVEIFFAEL-FJLAXPPASA-N | | InChI | InChI=1S/C35H58O12/c1-7-17(14-31(2,3)47-30-28(42)27(41)26(40)24(16-36)46-30)29(43)34(6,44)25-9-11-35(45)19-12-21(37)20-13-22(38)23(39)15-32(20,4)18(19)8-10-33(25,35)5/h12,17-18,20,22-30,36,38-45H,7-11,13-16H2,1-6H3/t17?,18-,20-,22+,23-,24+,25-,26+,27-,28+,29+,30-,32+,33+,34+,35+/m0/s1 |
| |
| HR-FAB-MS m/z | 693.3829 [M+Na]+, calculated for C35H58O11Na | | EI-MS m/z (relative intensity %) | | | FAB-MS m/z | 693 [M+Na]+ |
|
|
| C5D5N | | 01 | 38.0 | | 02 | 68.1 | | 03 | 68.0 | | 04 | 32.8 | | 05 | 51.4 | | 06 | 203.7 | | 07 | 121.3 | | 08 | 166.1 | | 09 | 34.4 | | 10 | 38.6 | | 11 | 21.5 | | 12 | 31.8 | | 13 | 48.1 | | 14 | 84.1 | | 15 | 31.9 | | 16 | 21.5 | | 17 | 49.9 | | 18 | 17.8 | | 19 | 24.7 | | 20 | 76.9 | | 21 | 21.5 | | 22 | 76.0 | | 23 | 31.9 | | 24 | 47.6 | | 25 | 80.9 | | 26 | 22.0 | | 27 | 26.7 | | 28 | 47.6 | | 29 | 14.2 | | [Glu] 01' | 98.7 | | [Glu] 02' | 75.4 | | [Glu] 03' | 78.8 | | [Glu] 04' | 72.0 | | [Glu] 05' | 78.6 | | [Glu] 06' | 63.4 |
|
| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.15 (m) | | 03-He | 4.20 (m) | | 04-Ha | | | 04-He | | | 05-H | 3.04 (dd, 4.0, 12.4) | | 07-H | 6.29 (d, 2.0) | | 09-H | 3.56 (m) | | 11-Ha | | | 11-He | | | 12-Ha | 2.55 (m) | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.98 (dd, 9.0, 9.0) | | 18-Me | 1.21 (s) | | 19-Me | 1.05 (s) | | 21-Me | 1.59 (s) | | 22-H | 3.98 (m) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 26-Me | 1.31 (s) | | 27-Me | 1.47 (s) | | 28-Ha | | | 28-Hb | | | 29-Me | 1.03 (t, 7.4) | | [Glu] H-1' | 5.09 (d, 8.0) |
|
| |
| M.P. | °C ; | | [α]D23 | + 23.8 ° (c 0.10; MeOH) | | IR (KBr) ν max (cm-1) | 3430, 2934, 1670, 1072 | | UV (EtOH) λ max (log ε) | () ; |
| |
| |
| |
| |
Permanent link to this datasheet: PFAFFIAGLYCOSIDE D
|
|
