Record Information |
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Version | 2.0 |
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Created at | 2021-01-06 02:42:39 UTC |
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Updated at | 2021-07-15 17:27:20 UTC |
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NP-MRD ID | NP0018116 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sesquibenzopyran |
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Provided By | NPAtlas |
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Description | Sesquibenzopyran is found in Hericium coralloides. It was first documented in 2018 (PMID: 29773898). Based on a literature review very few articles have been published on (1S,9R)-1-(hydroxymethyl)-5,11,11-trimethyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2(7),3,5-triene-4,9-diol. |
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Structure | [H]OC1=C([H])C2=C(O[C@]3(O[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2(C([H])([H])O[H])C3([H])[H])C([H])=C1C([H])([H])[H] InChI=1S/C15H20O4/c1-9-4-12-10(5-11(9)17)14(8-16)7-15(18,19-12)6-13(14,2)3/h4-5,16-18H,6-8H2,1-3H3/t14-,15-/m1/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 | (1S,9R)-1-(hydroxymethyl)-5,11,11-trimethyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene-4,9-diol |
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Traditional Name | (1S,9R)-1-(hydroxymethyl)-5,11,11-trimethyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene-4,9-diol |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(O)C=C2C(O[C@]3(O)CC(C)(C)[C@@]2(CO)C3)=C1 |
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InChI Identifier | InChI=1S/C15H20O4/c1-9-4-12-10(5-11(9)17)14(8-16)7-15(18,19-12)6-13(14,2)3/h4-5,16-18H,6-8H2,1-3H3/t14-,15-/m1/s1 |
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InChI Key | FRQZEMJHAGXPNB-HUUCEWRRSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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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