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Year of first isolation: |
1986 |
| Formula: | C27H42O4 |
| Molecular weight: | 430 |
| Occurence in plants: |
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| Occurence in animals: |
Diaulula sandiegensis [Mollusca] »  ![Wikipedia: Diaulula sandiegensis [Mollusca]](/images/wikipedia.png)
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| Canonical SMILES | CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2(C(=C[C@@H]([C@@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2(C1CC[C@@H]2[C@H](C)CCCC(C)(C)O)C)C » 
C1[C@]2(C(=C[C@@H]([C@@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O)C)C »
C1[C@]2(C(=C[C@@H]([C@@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O)C)C »
| | IUPAC Name | (2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | 105317-87-1 | | PubChem CID | 44445498 | InChiKey
[ ChemIDPlus: search ] | NKTPHQGGTBBIOB-LDEZCDJPSA-N | | InChI | InChI=1S/C27H42O4/c1-16(7-6-11-25(2,3)31)18-8-9-19-17-13-22(28)21-14-23(29)24(30)15-27(21,5)20(17)10-12-26(18,19)4/h13-14,16,18-20,23-24,29-31H,6-12,15H2,1-5H3/t16-,18-,19+,20+,23+,24-,26-,27-/m1/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HR-MS | (M)+ 430.3055 (Calc. 430.3083) |
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| C5D5N | | 01 | | | 02 | | | 03 | | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | |
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| CDCl3 | | 01-He | | | 02-Ha | 3.88 (m) | | 03-He | 4.27 (m) | | 04-Ha | 6.54 (d, 5) | | 04-He | 5.87 (bs) | | 05-H | | | 07-H | | | 09-Ha | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.65 (s) | | 19-Me | 1.17 (s) | | 20-H | | | 21-Me | 0.97 (d, 7) | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.23 (s) | | 27-Me | 1.23 (s) |
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| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | |
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| HPTLC | | | TLC | (silica) Rf 0.15 (EtOAc) | | GLC | | | HPLC | column Whatman magnum ODS-3, solvent MeOH-H2O (7:3) |
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Permanent link to this datasheet: DIAULUSTEROL B
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