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Year of first isolation: |
2022 |
| Formula: | C28H46O5 |
| Molecular weight: | 462 |
| Occurence in plants: |
Aspergillus hiratsukae [Fungi] »  ![Wikipedia: Aspergillus hiratsukae [Fungi]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@]4([H])[C@](C)([C@H](O)C[C@@H](C)C(C)C)O)=O)([H])C[C@@H](O)CC1 » 
| | IUPAC Name | (3S,5R,10R,13R,14S,17S)-17-((2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl)-3,14-dihydroxy-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 ] | RGSGEJNGTGIWQK-QMVCPGGVSA-N | | InChI | InChI=1S/C28H46O5/c1-16(2)17(3)13-24(31)27(6,32)23-9-12-28(33)20-15-22(30)21-14-18(29)7-10-25(21,4)19(20)8-11-26(23,28)5/h15-19,21,23-24,29,31-33H,7-14H2,1-6H3/t17-,18+,19?,21+,23+,24-,25-,26-,27-,28-/m1/s1 |
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| CI-MS (NH3) m/z | | | LRESIMS (negative ion mode) m/z | 463.1 [M+H]+ | | EI-MS m/z (relative intensity %) | |
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| DMSO-d6 | | 01 | 33.2 | | 02 | 30.5 | | 03 | 67.9 | | 04 | 34.3 | | 05 | 55.9 | | 06 | 201.3 | | 07 | 120.2 | | 08 | 165.6 | | 09 | 32.7 | | 10 | 36.0 | | 11 | 19.8 | | 12 | 30.9 | | 13 | 46.9 | | 14 | 82.9 | | 15 | 30.3 | | 16 | 20.3 | | 17 | 48.6 | | 18 | 17.1 | | 19 | 23.2 | | 20 | 75.7 | | 21 | 20.7 | | 22 | 73.4 | | 23 | 36.2 | | 24 | 34.9 | | 25 | 28.7 | | 26 | 21.0 | | 27 | 21.0 | | 28 | 15.4 |
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| DMSO-d6 | | 01-Ha | 1.56 (m) | | 01-Hb | 1.31 (d, 11.3) | | 02-Ha | 1.72 (d, 4.6) | | 02-Hb | 1.45 (d, 4.9) | | 03-He | 3.40 (dd, 10.8, 4.4) | | 04-Ha | 1.70 (m) | | 04-Hb | 1.51 (m) | | 05-H | 1.89 (d, 3.3) | | 07-H | 5.62 (d, 2.4) | | 09-H | 1.87 (d, 4.1) | | 11-Ha | 1.45 (d, 4.5) | | 11-Hb | 1.56 (m) | | 12-Ha | 1.69 (m) | | 12-Hb | 2.20 (m) | | 15-Ha | 1.77 (m) | | 15-Hb | 1.53 (d, 8.7) | | 16-Ha | 1.69 (m) | | 16-Hb | 2.20 (m) | | 17-H | 2.24 (t, 8.7) | | 18-Me | 0.76 (s) | | 19-Me | 0.80 (s) | | 21-Me | 1.04 (s) | | 22-H | 3.25 (dd, 8.9, 5.4) | | 23-Ha | 0.97 (dd, 8.2, 4.1) | | 23-Hb | 1.37 (m) | | 24-H | 1.59 (m) | | 25-H | 1.23 (m) | | 26-Me | 0.73 (d, 6.9) | | 27-Me | 0.86 (d, 6.9) | | 28-Me | 0.77 (d, 7.0) |
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| M.P. | — °C ; | | [α]D25 | +64.3° (c 0.1 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | – nm (-) ; |
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Permanent link to this datasheet: 2,25-DIDEOXY-MAKISTERONE A
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