Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:40:09 UTC |
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Updated at | 2021-06-29 23:50:38 UTC |
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NP-MRD ID | NP0025586 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,4-epoxy-7,11-dehydro-13-hydroxymethylelemen-12,8-olide |
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Provided By | JEOL Database |
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Description | 3,4-epoxy-7,11-dehydro-13-hydroxymethylelemen-12,8-olide is found in Inula macrophylla. It was first documented in 2001 (Su, B.-N., et al.). |
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Structure | [H]OC([H])([H])C1=C2C([H])([H])[C@@]([H])([C@@]3(OC3([H])[H])C([H])([H])[H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC1=O InChI=1S/C15H20O4/c1-4-14(2)6-11-9(10(7-16)13(17)19-11)5-12(14)15(3)8-18-15/h4,11-12,16H,1,5-8H2,2-3H3/t11-,12+,14+,15+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-5-[(2S)-2-methyloxiran-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one |
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Traditional Name | (5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-5-[(2S)-2-methyloxiran-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC([H])([H])C1=C2C([H])([H])[C@@]([H])([C@@]3(OC3([H])[H])C([H])([H])[H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC1=O |
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InChI Identifier | InChI=1S/C15H20O4/c1-4-14(2)6-11-9(10(7-16)13(17)19-11)5-12(14)15(3)8-18-15/h4,11-12,16H,1,5-8H2,2-3H3/t11-,12+,14+,15+/m0/s1 |
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InChI Key | SZCVYRMBUHRYRY-CTHBEMJXSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Inula macrophylla | JEOL database | - Su, B.-N., et al, J. Nat. Prod. 64, 466 (2001)
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Chemical Taxonomy |
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Classification | Not classified |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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