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Year of first isolation: |
1998 |
| Formula: | C28H40O3 |
| Molecular weight: | 424 |
| Occurence in plants: |
Gymnasella dankaliensis [Gymnoascaceae] »  ![Wikipedia: Gymnasella dankaliensis [Gymnoascaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C)C(C)C=CC(C)C1CC2C3(C1(CCC4C3=CC(=O)C5C4(CCC(=O)C5)C)C)O2 | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1C[C@@H]2[C@]3([C@@]1(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(CCC(=O)C5)C)C)O2 » 
| | IUPAC Name | (2R,4R,6R,7R,10R,11R,16R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-1(18)-ene-14,17-dione | | CAS-RN | | | PubChem CID | 24179237 | InChiKey
[ ChemIDPlus: search ] | NMGBSMCZPMYTKL-DBRZCXIFSA-N | | InChI | InChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)21-15-25-28(31-25)22-14-24(30)23-13-19(29)9-11-26(23,5)20(22)10-12-27(21,28)6/h7-8,14,16-18,20-21,23,25H,9-13,15H2,1-6H3/b8-7+/t17-,18+,20-,21+,23-,25+,26+,27+,28+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | HR-EIMS m/z |
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| CDCl3 | | 01 | 34.82 | | 02 | 36.90 | | 03 | 207.86 | | 04 | 39.62 | | 05 | 56.12 | | 06 | 198.19 | | 07 | 119.77 | | 08 | 158.64 | | 09 | 38.96 | | 10 | 37.43 | | 11 | 20.54 | | 12 | 38.99 | | 13 | 45.60 | | 14 | 71.91 | | 15 | 69.01 | | 16 | 29.48 | | 17 | 53.22 | | 18 | 15.81 | | 19 | 22.68 | | 20 | 38.30 | | 21 | 23.03 | | 22 | 133.54 | | 23 | 133.31 | | 24 | 43.12 | | 25 | 33.09 | | 26 | 19.74 | | 27 | 20.04 | | 28 | 17.74 |
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| CDCl3 | | 01-Ha | 2.14 (ddd, 14.0, 6.8, 3.0) | | 01-He | 1.61 (td, 14.0, 4.9) | | 02-Ha | 2.53 (ddd, 16.0, 14.0, 6.8) | | 02-He | 2.37 (m) | | 04-Ha | 2.28 (dd, 14.9, 13.7) | | 04-He | 2.33 (m) | | 05-H | 2.43 (dd, 13.7, 5.3) | | 07-H | 6.06 (d, 2.6) | | 09-H | 2.93 (ddd, 7.8, 6.8, 2.6) | | 11-Ha | 1.81 (m) ? | | 11-He | ? | | 12-Ha | 1.68 (m) | | 12-He | 1.84 (m) | | 15-H | 3.18 (d, 2.0) | | 16-Ha | 2.03 (ddd, 15.2, 10.1, 2.0) | | 16-Hb | 2.09 (dd, 15.2, 3.7) | | 17-H | 1.72 (ddd, 15.2, 6.0, 3.7) | | 18-Me | 1.13 s) | | 19-Me | 1.08 (s) | | 20-H | 2.33 (m) | | 21-Me | 0.95 (d, 7.4) | | 22-H | 5.28 (dd, 15.6, 8.0) | | 23-H | 5.20 (dd, 15.6, 7.8) | | 24-H | 1.92 (d quintet, 7.8, 6.9) | | 25-H | 1.49 (octet, 6.9) | | 26-Me | 0.84 (d, 6.9) | | 27-Me | 0.86 (d, 6.9) | | 28-Me | 0.96 (d, 6.9) |
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| M.P. | 197-199 °C; | | [α]D20 | - 76.3 ° (c 0.76; CHCl3) | | IR (KBr) ν max (cm-1) | 1719, 1657, 1625 | | UV (EtOH) λ max (log ε) | 255 (4.13) ; |
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Permanent link to this datasheet: GYMNASTERONE B
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