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Year of first isolation: |
2021 |
| Formula: | C27H42O8 |
| Molecular weight: | 494 |
| Occurence in plants: |
Paris verticillata [Melanthiaceae] »  ![Wikipedia: Paris verticillata [Melanthiaceae]](/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@]34CC[C@H]1C(=CC(=O)[C@]2([C@@]1(C[C@@H]([C@@H](C2)O[H])O[H])C)O[H])[C@@]3(CC[C@@H]4[C@](C)(C(CCC(C)(C)O[H])=O)O[H])O[H] » 
| | IUPAC Name | (2S,3R,5S,10R,13R,14S,17S)-17-((R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,5,14-tetrahydroxy-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 ] | NHSMZBFIOJSEKV-KXJWQHQMSA-N | | InChI | InChI=1S/C27H42O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-19,28-29,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,23+,24+,25+,26+,27+/m0/s1 |
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| HRESIMS (negative ion mode) m/z | 495.2946 [M+H]+ (calculated for C27H43O8 495.2952) |
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| CD3OD | | 01 | 34.2 | | 02 | 68.4 | | 03 | 70.3 | | 04 | 36.2 | | 05 | 80.3 | | 06 | - | | 07 | 120.7 | | 08 | 167.1 | | 09 | 39.0 | | 10 | 45.5 | | 11 | 22.5 | | 12 | 32.6 | | 13 | 48.6 | | 14 | 85.0 | | 15 | 31.8 | | 16 | 21.7 | | 17 | 51.6 | | 18 | 17.9 | | 19 | 17.0 | | 20 | 82.0 | | 21 | 25.4 | | 22 | 217.4 | | 23 | 32.8 | | 24 | 38.1 | | 25 | 70.7 | | 26 | 29.2 | | 27 | 29.2 |
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| CD3OD | | 01-Hb | 1.70-1.73 (m) | | 01-He | 1.70-1.73 (m) | | 02-Ha | 3.92-3.96 (m) | | 03-He | 3.97-3.99 (m) | | 04-Ha | 2.07 (dd, 14.8, 3.0) | | 04-Hb | 1.75 (dd, 14.8, 3.0) | | 05-H | - | | 07-H | 5.83 (d, 2.6) | | 09-Ha | 3.18-3.22 (m) | | 11-Ha | 1.81-1.84 (m) | | 11-Hb | 1.74-1.76 (m) | | 12-Ha | 2.23 (td, 13.0, 4.9) | | 12-Hb | 1.86-1.90 (m) | | 15-Ha | 1.55-1.59 (m) | | 15-Hb | 1.92-1.96 (m) | | 16-Ha | 1.48-1.53 (m) | | 16-Hb | 1.70-1.73 (m) | | 17-H | 2.66 (t, 9.4) | | 18-Me | 0.86 (s) | | 19-Me | 0.91 (s) | | 20-H | - | | 21-Me | 1.39 (s) | | 22-H | - | | 23-Ha | 2.71-2.75 (m) | | 23-Hb | 2.71-2.75 (m) | | 24-Ha | 1.68-1.70 (m) | | 24-Hb | 1.68-1.70 (m) | | 26-Me | 1.19 (s) | | 27-Me | 1.19 (s) |
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| M.P. | — °C ; | | [α]D20 | +20.0° (c 0.10 ; MeOH) | | IR (KBr) ν max (cm-1) | 3393, 2922, 1735, 1663 | | UV (MeOH) λ max (log ε) | 243 nm (-) ; |
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Permanent link to this datasheet: 22-OXO-POLYPODINE B
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