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Year of first isolation: |
1990 |
| Formula: | C27H42O7 |
| Molecular weight: | 478 |
| Occurence in plants: |
Vitex fisherii [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Vitex fisherii [Lamiaceae (alt. Labiatae)]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(=CCC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O)C | 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]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CC=C(C)C)O)O)O)C)O)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | 130369-79-8 | | PubChem CID | 101940101 | InChiKey
[ ChemIDPlus: search ] | KEADWWVWWCWINS-UKTRSHMFSA-N | | InChI | InChI=1S/C27H42O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h6,11,15,18-23,29-34H,7-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 461 [M+1-H2O] | | HR-MS | |
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| C5D5N | | 01 | 39.9 | | 02 | 68.2 | | 03 | 68.9 | | 04 | 32.9 | | 05 | 52.5 | | 06 | 203.6 | | 07 | 122.3 | | 08 | 164.2 | | 09 | 42.8 | | 10 | 39.5 | | 11 | 68.9 | | 12 | 44.1 | | 13 | 48.2 | | 14 | 84.2 | | 15 | 31.9 | | 16 | 21.5 | | 17 | 50.0 | | 18 | 19.0 | | 19 | 24.9 | | 20 | 76.9 | | 21 | 21.5 | | 22 | 76.7 | | 23 | 31.8 | | 24 | 123.7 | | 25 | 131.9 | | 26 | 18.0 | | 27 | 25.9 |
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| C5D5N | | 01-Ha | 3.44 | | 01-Hb | | | 02-Ha | 4.60 | | 03-He | 4.22 | | 04-Ha | | | 04-He | | | 05-H | 3.03 | | 07-H | 6.29 | | 09-Ha | 3.88 | | 11-He | 4.60 | | 12-Ha | 3.03 | | 12-He | 2.71 | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.33 | | 19-Me | 1.26 | | 21-Me | 1.59 | | 22-H | 3.88 | | 23-Ha | | | 23-Hb | | | 24-H | 5.53 | | 26-Me | 1.59 | | 27-Me | 1.66 |
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| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3400, 1655 | | UV (EtOH) λ max (log ε) | 234 (?) |
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| TLC | | | DCCC | solvent system CHCl3-MeOH-H2O (13:7:4, v/v/v), upper phase as mobile phase | | GLC | | | HPLC | recycle HPLC column Asahipack GS-320 (50 cm x 2.5 cm, 5?m) MeOH as eluent (3 ml.min-1). This column is packed with a polyvinyl alcohol resin and separation depends princi-pally on molecular size. |
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Permanent link to this datasheet: VITEXIRONE
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