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Year of first isolation: |
2022 |
| Formula: | C31H50O6 |
| Molecular weight: | 518 |
| Occurence in plants: |
Aspergillus puniceus [Fungi] »  ![Wikipedia: Aspergillus puniceus [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([C@@]5(C)OC(C)(C)O[C@@H]5C[C@H](C)C(C)C)[H])=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-17-((4R,5R)-5-((S)-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl)-2,3,14-trihydroxy-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 ] | OHZSMTMLHURXAU-WWZSBJRBSA-N | | InChI | InChI=1S/C31H50O6/c1-17(2)18(3)13-26-30(8,37-27(4,5)36-26)25-10-12-31(35)20-14-22(32)21-15-23(33)24(34)16-28(21,6)19(20)9-11-29(25,31)7/h14,17-19,21,23-26,33-35H,9-13,15-16H2,1-8H3/t18-,19?,21-,23+,24-,25-,26+,28+,29+,30+,31+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 519.3679 (M+H)+, calculated for C31H51O6 519.3680 |
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| DMSO-d6 | | 01 | 36.6 | | 02 | 66.8 | | 03 | 66.6 | | 04 | 31.6 | | 05 | 50.1 | | 06 | 202.7 | | 07 | 120.5 | | 08 | 164.6 | | 09 | 33.2 | | 10 | 37.5 | | 11 | 20.0 | | 12 | 30.6 | | 13 | 46.7 | | 14 | 83.0 | | 15 | 30.2 | | 16 | 21.0 | | 17 | 48.6 | | 18 | 16.7 | | 19 | 23.9 | | 20 | 84.1 | | 21 | 21.6 | | 22 | 79.2 | | 23 | 32.7 | | 24 | 36.2 | | 25 | 30.5 | | 26 | 16.9 | | 27 | 20.4 | | 28 | 15.6 | | 29 | 106.0 | | 30 | 26.7 | | 31 | 28.9 |
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| DMSO-d6 | | 01-Ha | 1.26 | | 01-Hb | 1.58 | | 02-Ha | 3.60 (m) | | 03-He | 3.76 (br, s) | | 04-Ha | 1.46 | | 04-Hb | 1.58 | | 05-H | 2.20 (dd, 12.9, 3.9) | | 07-H | 5.63 (d, 2.1) | | 09-H | 3.00 (t, 8.3) | | 11-Ha | 1.50 (m) | | 11-Hb | 1.64 (m) | | 12-Ha | 1.68 (m) | | 12-Hb | 2.01 (td, 12.8, 4.4) | | 15-Ha | 1.53 | | 15-Hb | 1.80 (dd) | | 16-Ha | 1.71 (m) | | 16-Hb | 1.88 (dd, 19.9, 10.5) | | 17-H | 2.18 (t, 8.5) | | 18-Me | 0.69 (s) | | 19-Me | 0.82 (s) | | 21-Me | 1.06 (s) | | 22-H | 3.67 (dd, 9.0, 2.4) | | 23-Ha | 1.25 | | 23-Hb | 1.32 | | 24-H | 1.48 | | 25-H | 1.63 | | 26-Me | 0.77 (d, 6.8) | | 27-Me | 0.83 (d, 6.7) | | 28-Me | 0.83 (d, 6.7) | | 30-Me | 1.25 (s) | | 31-Me | 1.32 (s) | | [02-OH] | 4.44 (d, 5.8) | | [03-OH] | 4.36 (d, 2.7) | | [14-OH] | 4.75 (s) |
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| M.P. | 220-222 °C ; | | [α]D25 | +44° (c 0.1 ; MeOH) | | IR (film) ν max (cm-1) | 3333, 2945, 2833, 1651, 1448, 1414, 1111, 1022, 667 | | UV (MeOH) λ max (log ε) | 242 nm (3.96) |
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Permanent link to this datasheet: PUNICESTERONE C
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