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Year of first isolation: |
2010 |
| Formula: | C33H54O11 |
| Molecular weight: | 626 |
| Occurence in plants: |
Pfaffia glomerata [Amaranthaceae] »  ![Wikipedia: Pfaffia glomerata [Amaranthaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1CCC2C(C)(CCCC(C)(C)OC5C(C(C(C(O5)CO)O)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@@](CCCC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)(C)O)O)C)C » 
(Ecdybase »
structure) »
| | IUPAC Name | (2S,3R,5R,9R,10R,13S,14R,17S)-2,3-dihydroxy-17-[(2S)-2-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem structure) | | CAS-RN | | | PubChem CID | 101499972 | InChiKey
[ ChemIDPlus: search ] | SRRVTIQZLQVYOH-SOWRRTDVSA-N | | InChI | InChI=1S/C33H54O10/c1-30(2,43-29-28(40)27(39)26(38)24(16-34)42-29)10-6-11-33(5,41)25-8-7-18-17-13-21(35)20-14-22(36)23(37)15-32(20,4)19(17)9-12-31(18,25)3/h13,18-20,22-29,34,36-41H,6-12,14-16H2,1-5H3/t18-,19-,20-,22+,23-,24+,25-,26+,27-,28+,29-,31-,32+,33-/m0/s1 |
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| HR-FAB-MS m/z | 649.3571 [M+Na]+, calculated for C33H54O11Na | | EI-MS m/z (relative intensity %) | | | FAB-MS m/z | 649 [M+Na]+ |
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| C5D5N | | 01 | 37.7 | | 02 | 68.1 | | 03 | 68.0 | | 04 | 32.4 | | 05 | 51.2 | | 06 | 203.7 | | 07 | 121.5 | | 08 | 166.4 | | 09 | 34.2 | | 10 | 38.7 | | 11 | 20.9 | | 12 | 31.8 | | 13 | 47.4 | | 14 | 84.5 | | 15 | 31.5 | | 16 | 21.9 | | 17 | 53.9 | | 18 | 17.9 | | 19 | 24.5 | | 20 | 74.3 | | 21 | 27.0 | | 22 | 45.2 | | 23 | 18.8 | | 24 | 42.8 | | 25 | 77.4 | | 26 | 27.1 | | 27 | 27.2 | | [Glu] 01' | 98.7 | | [Glu] 02' | 75.4 | | [Glu] 03' | 78.7 | | [Glu] 04' | 71.8 | | [Glu] 05' | 78.2 | | [Glu] 06' | 62.9 |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.15 (m) | | 03-He | 4.21 (m) | | 04-Ha | | | 04-He | | | 05-H | 2.98 (dd, 4.0, 14.0) | | 07-H | 6.19 (d, 2.0) | | 09-H | 3.56 (m) | | 11-Ha | | | 11-He | | | 12-Ha | 2.55 (ddd, 4.1, 13.1, 13.1) | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.81 (dd, 8.9, 8.9) | | 18-Me | 1.12 (s) | | 19-Me | 1.05 (s) | | 21-Me | 1.50 (s) | | 22-Ha | | | 22-Hb | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.34 (s) | | 27-Me | 1.37 (s) | | [Glu] H-1´ | 4.96 (d, 8.0) |
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| M.P. | °C ; | | [α]D23 | - 16.1 ° (c 0.13; MeOH) | | IR (KBr) ν max (cm-1) | 3430, 2926, 1670, 1074 | | UV (EtOH) λ max (log ε) | () ; |
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Permanent link to this datasheet: PFAFFIAGLYCOSIDE C
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