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Year of first isolation: |
2017 |
| Formula: | C34H50O9 |
| Molecular weight: | 602 |
| 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[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)CC(C(CO)C)C)O)C)C » 
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@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)C[C@H](C(CO)C)C)O)C)C »
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@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)C[C@H](C(CO)C)C)O)C)C »
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@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)C[C@@H](C(CO)C)C)O)C)C »
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@]1(C)[C@H](O[C@H](O1)c1oc(cc1)CO)C[C@@H](C(CO)C)C)O)C)C »
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-((2R,4R,5R)-5-(4-hydroxy-2,3-dimethylbutyl)-2-(5-(hydroxymethyl)furan-2-yl)-4-methyl-1,3-dioxolan-4-yl)-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 ] | AHEIFNCFHLJJMG-ILWKHNQWSA-N | | InChI | InChI=1S/C34H50O9/c1-18(19(2)16-35)12-29-33(5,43-30(42-29)27-7-6-20(17-36)41-27)28-9-11-34(40)22-13-24(37)23-14-25(38)26(39)15-31(23,3)21(22)8-10-32(28,34)4/h6-7,13,18-19,21,23,25-26,28-30,35-36,38-40H,8-12,14-17H2,1-5H3/t18?,19?,21-,23-,25+,26-,28-,29+,30+,31+,32+,33+,34+/m0/s1 |
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| HRESI-MS | | | EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | |
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| C5D5N | | 01 | 38.0 | | 02 | 68.2 | | 03 | 68.1 | | 04 | 32.5 | | 05 | 51.4 | | 06 | 203.4 | | 07 | 121.7 | | 08 | 165.5 | | 09 | 34.2 | | 10 | 38.6 | | 11 | 21.0 | | 12 | 31.6 | | 13 | 47.7 | | 14 | 84.0 | | 15 | 31.6 | | 16 | 22.4 | | 17 | 50.5 | | 18 | 17.3 | | 19 | 24.4 | | 20 | 85.4 | | 21 | 22.7 | | 22 | 83.6 | | 23 | 32.8 | | 24 | 34.4 | | 25 | 40.5 | | 26 | 64.6 | | 27 | 14.8 | | 28 | 17.7 | | hmf-1' | 97.8 | | hmf-2' | 152.1 | | hmf-3' | 110.1 | | hmf-4' | 107.8 | | hmf-5' | 157.4 | | hmf-6' | 57.2 |
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| C5D5N | | 01-Ha | 1.92 (m) | | 01-He | 2.10 (m) | | 02-Ha | 4.17 (m) | | 03-He | 4.22 (br, s) | | 04-Ha | 1.70 (m) | | 04-He | 2.01 (dd, 13.2, 3.6) | | 07-H | 6.25 (d, 2.4) | | 09-H | 3.52 (m) | | 11-Ha | 2.11 (m) | | 11-He | 1.71 (m) | | 12-Ha | 2.03 (m) | | 12-He | 1.72 (m) | | 15-Ha | 2.13 (m) | | 15-Hb | 1.90 (m) | | 16-Ha | 2.16 (m) | | 16-Hb | 1.57 (m) | | 17-H | 2.95 (t, 8.4) | | 18-Me | 1.01 (s) | | 19-Me | 1.01 (s) | | 21-Me | 1.53 (s) | | 22-H | 4.17 (m) | | 23-Ha | 2.05 (m) | | 23-Hb | 1.71 (m) | | 24-H | 2.08 (m) | | 25-H | 2.50 (m) | | 26-CH2OH | 3.83 (dd, 10.4, 6.8), 3.67 (dd, 10.4, 3.8) | | 27-Me | 1.04 (d, 6.8) | | 28-Me | 1.06 (d, 6.8) | | hmf-1'-H | 6.11 (s) | | hmf-3'-H | 6.66 (d; 3.2) | | hmf-4'-H | 6.41 (d, 3.2) | | hmf-6'-H | 4.83 (2H, s) |
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| M.P. | °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV ( MeOH) λ max (log ε) | nm (-) |
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Permanent link to this datasheet: NIUXIXINSTERONE D
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