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Year of first isolation: |
1996 |
| Formula: | C27H44O7 |
| Molecular weight: | 480 |
| Occurence in plants: |
Athyrium yokocense [Athyriaceae] »  ![Wikipedia: Athyrium yokocense [Athyriaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)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@](C)([C@@H](C[C@H](C(C)C)O)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 11027254 | InChiKey
[ ChemIDPlus: search ] | UMMBJCYNGLCGEF-GCOWLVGZSA-N | | InChI | InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18+,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HR-MS | 481.3172 [M+H]+ | | SI-MS m/z | 481 (M+H)+, 463, 445, 427 |
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| C5D5N | | 01 | 38.0 | | 02 | 68.1 | | 03 | 68.1 | | 04 | 32.4 | | 05 | 51.4 | | 06 | 203.4 | | 07 | 121.7 | | 08 | 166.1 | | 09 | 34.4 | | 10 | 38.7 | | 11 | 21.1 | | 12 | 32.0 | | 13 | 48.1 | | 14 | 84.2 | | 15 | 31.8 | | 16 | 21.7 | | 17 | 50.0 | | 18 | 17.9 | | 19 | 24.4 | | 20 | 76.8 | | 21 | 21.3 | | 22 | 73.4 | | 23 | 37.5 | | 24 | 73.5 | | 25 | 35.0 | | 26 | 19.5 | | 27 | 18.6 |
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| C5D5N | | 01-Ha | 1.97 (m ) | | 01-Hb | 2.17 (m ) | | 02-Ha | 4.19 (br, d, 11.9) | | 03-He | 4.24 (br, s) | | 04-Ha | 1.80 (m ) | | 04-He | 2.02 (m ) | | 05-H | 3.03 (m ) | | 07-H | 6.25 (d ) | | 09-Ha | 3.60 (m ) | | 11-Ha | 1.80 (m ) | | 11-He | 1.90 (m ) | | 12-Ha | 2.10 (m ) | | 12-He | 2.66 (m ) | | 15-Ha | 1.89 (m ) | | 15-Hb | 1.89 (m ) | | 16-Ha | 2.36 (m ) | | 16-Hb | 2.50 (m ) | | 17-H | 3.08 (m ) | | 18-Me | 1.25 (s ) | | 19-Me | 1.09 (s ) | | 21-Me | 1.66 (s ) | | 22-H | 4.13 (br, s ) | | 23-Ha | 1.87 (m ) | | 23-Hb | 2.03 (m ) | | 24-H | 4.50 (br, d, 10.1) | | 25-H | 1.85 (m ) | | 26-Me | 1.01 (d, 6.4) | | 27-Me | 1.10 (d, 6.4) |
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| M.P. | 151-152 °C | | [α]D25 | + 66 ° (c 0.63 ; MeOH) | | IR (KBr) ν max (cm-1) | 3400 (OH), 1660 (C=Oand C=C); | | UV (EtOH) λ max (log ε) | 2.43 (4.03); 336 (2) |
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| HPTLC | | | TLC | | | GLC | | | HPLC | RP-HPLC (ODS) using MeOH-H2O (1:1) |
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Permanent link to this datasheet: 24-EPI-PTEROSTERONE
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