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Year of first isolation: |
2015 |
| Formula: | C34H56O12 |
| Molecular weight: | 656 |
| Occurence in plants: |
Atriplex portulacoides [https://en.wikipedia.org/wiki/Lygodium] »  ![Wikipedia: Atriplex portulacoides [https://en.wikipedia.org/wiki/Lygodium]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | 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)([C@H](O[C@]1(COC[C@H]([C@H]([C@H]1O)O)O)OC)CCC(C)(C)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-((2R,3R)-2,6-dihydroxy-6-methyl-3-(((3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxepan-3-yl)oxy)heptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-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 ] | YVLMPASCDWJBJF-ABXRRLBBSA-N | | InChI | InChI=1S/C34H56O12/c1-29(2,41)10-9-26(46-34(44-6)17-45-16-24(38)27(39)28(34)40)32(5,42)25-8-12-33(43)19-13-21(35)20-14-22(36)23(37)15-30(20,3)18(19)7-11-31(25,33)4/h13,18,20,22-28,36-43H,7-12,14-17H2,1-6H3/t18-,20-,22+,23-,24+,25-,26+,27+,28+,30+,31+,32+,33+,34-/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | | | HR-ESMS m/z | 697.3780 [M+H2O+Na]+ , and fragments at 503.3001 [20E + Na]+, and 217.0689 [septanoside] |
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| CD3OD | | 01 | 37.3 | | 02 | 68.7 | | 03 | 68.5 | | 04 | 32.8 | | 05 | 51.7 | | 06 | 206.5 | | 07 | 122.1 | | 08 | 168.0 | | 09 | 35.1 | | 10 | 39.3 | | 11 | 21.5 | | 12 | 32.5 | | 13 | 48.6 | | 14 | 85.2 | | 15 | 31.8 | | 16 | 31.5 | | 17 | 50.5 | | 18 | 24.4 | | 19 | 18.3 | | 20 | 77.9 | | 21 | 21.0 | | 22 | 78.4 | | 23 | 27.3 | | 24 | 42.4 | | 25 | 71.5 | | 26 | 29.0 | | 27 | 29.7 | | [septanose] 01' | 105.2 | | [septanose] 02' | 78.4 | | [septanose] 03' | 77.3 | | [septanose] 04' | 83.4 | | [septanose] 05' | 64.7 | | [septanose] 07' | 61.4 | | [septanose] 08' | 49.5 |
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| CD3OD | | 01-Ha | 1.42 (m) | | 01-He | 1.80 (m) | | 02-Ha | 3.83 (m) | | 03-He | 3.95 (m) | | 04-Ha | 1.66 (m) | | 04-He | 1.75 (m) | | 05-H | 2.38 (m) | | 07-H | 5.81 (s) | | 09-H | 3.14 (m) | | 11-Ha | 1.65 (m) | | 11-He | 1.78 (m) | | 12-Ha | 2.15 (m) | | 12-He | 1.86 (m) | | 15-Ha | 1.56 (m) | | 15-Hb | 1.99 (m) | | 16-Ha | 1.77 (m) | | 16-Hb | 1.97 (m) | | 17-H | 2.39 (m) | | 18-Me | 18.3 (s) | | 19-Me | 24.4 (s) | | 21-Me | 21.0 (s) | | 22-H | 3.32 (m) | | 23-Ha | 1.66 (m) | | 23-Hb | 1.30 (m) | | 24-Ha | 1.80 (m) | | 24-Hb | 1.44(m) | | 26-Me | 29.0 (s) | | 27-Me | 29.7 (s) | | [septano] H-2' | 4.13 (d, 8.0) | | [septano] H-3' | 3.95 (dd, 7.8, 7.5) | | [septano] H-4' | 3.76 (m) | | [septano] H-5a' | 3.75 (m) | | [septano] H-5b' | 3.57 (m) | | [septano] H-7a' | 3.66 (m) | | [septano] H-7b' | 3.50 (m) | | [septano] H-8' | 3.34 (s) |
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| M.P. | °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
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Permanent link to this datasheet: SEPTANOECDYSONE
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