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Year of first isolation: |
2011 |
| Formula: | C33H46O8 |
| Molecular weight: | 570 |
| Occurence in plants: |
Achyranthes bidentata [Amaranthaceae] »  ![Wikipedia: Achyranthes bidentata [Amaranthaceae]](/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=C2[C@@]1(CC[C@@H]2[C@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)CCC(C)(C)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,14S,17S)-2,3-dihydroxy-17-((2R,4R,5R)-5-(3-hydroxy-3-methylbutyl)-2-(5-(hydroxymethyl)furan-2-yl)-4-methyl-1,3-dioxolan-4-yl)-10,14-dimethyl-1,2,3,4,5,9,10,11,14,15,16,17-dodecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | GXMDSNXEHBYBSF-ZGFJTEIESA-N | | InChI | InChI=1S/C33H46O8/c1-30(2,38)12-11-28-33(5,41-29(40-28)27-9-6-18(17-34)39-27)21-10-13-31(3)19(21)7-8-20-22(31)14-24(35)23-15-25(36)26(37)16-32(20,23)4/h6-7,9,14,20-21,23,25-26,28-29,34,36-38H,8,10-13,15-17H2,1-5H3/t20-,21-,23-,25+,26-,28+,29+,31-,32+,33+/m0/s1 |
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| HRESI-MS | 593.3091 [M+Na] + (calculated for C33H46O8Na, 593.3090) | | EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | |
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| C5D5N | | 01 | 37.9 | | 02 | 68.0 | | 03 | 68.3 | | 04 | 32.3 | | 05 | 50.4 | | 06 | 202.4 | | 07 | 123.1 | | 08 | 146.5 | | 09 | 39.5 | | 10 | 40.3 | | 11 | 21.7 | | 12 | 122.1 | | 13 | 173.6 | | 14 | 48.9 | | 15 | 38.8 | | 16 | 26.2 | | 17 | 49.5 | | 18 | 25.4 | | 19 | 23.3 | | 20 | 84.9 | | 21 | 21.5 | | 22 | 83.4 | | 23 | 26.2 | | 24 | 42.2 | | 25 | 69.2 | | 26 | 29.6 | | 27 | 30.5 | | hmf-1' | 67.8 | | hmf-2' | 151.8 | | hmf-3' | 110.3 | | hmf-4' | 107.8 | | hmf-5' | 157.6 | | hmf-6' | 57.2 |
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| C5D5N | | 01-Ha | 2.05 (m) | | 01-He | 2.05 (m) | | 02-Ha | 4.17 (m) | | 03-He | 4.42 (br, s) | | 04-Ha | 1.90 (m) | | 04-He | 2.25 (m) | | 05-H | 2.97 (dd, 13.2, 4.0) | | 07-H | 6.16 (d, 2) | | 09-H | 2.90 (m) | | 11-Ha | 1.86 (m) | | 11-He | 2.19 (m) | | 12-H | 6.04 (m) | | 15-Ha | 1.83 (m) | | 15-Hb | 1.50 (m) | | 16-Ha | 1.78 (m) | | 16-Hb | 1.78 (m) | | 17-H | 3.11 (t, 9.2) | | 18-Me | 1.09 (s) | | 19-Me | 0.96 (s) | | 21-Me | 1.45 (s) | | 22-H | 4.23 (dd, 10.0, 1.6) | | 23-Ha | 2.03 (m) | | 23-Hb | 2.16 (m) | | 24-Ha | 2.17 (m) | | 24-Hb | 1.82 (m) | | 26-Me | 1.41 (s) | | 27-Me | 1.43 (s) | | hmf-1'-H | 6.21 (s) | | hmf-3'-H | 6.73 (d, 3.2) | | hmf-4'-H | 6.45 (d, 3.2) | | hmf-6'-H | 4.85 (2H, s) |
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| M.P. | 230-231 °C ; | | [α]D20 | + 46 ° (c 0.025 ; MeOH) | | IR (KBr) ν max (cm-1) | 3472, 1655, 1460, 1380, 1059 | | UV ( MeOH) λ max (log ε) | 224 nm (4.05), 248 nm (3.23), 321 nm (1.09) |
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| HPLC | RP-HPLC Column Pegasil ODS II (5 m, 10 x 250 mm), eluted with MeOH-H2O (9:20) (Ret. 38.6 min). | | GLC | | | HPTLC | | | TLC | |
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Permanent link to this datasheet: NIUXIXINSTERONE B
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