| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:21:27 UTC |
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| Updated at | 2021-06-29 23:49:55 UTC |
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| NP-MRD ID | NP0025164 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | isoechinofuran |
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| Provided By | JEOL Database |
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| Description | isoechinofuran is found in Echinogorgia complexa. isoechinofuran was first documented in 2007 (Manzo, E., et al.). |
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| Structure | [H][11C]([H])=C1C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])C3=C(C(=[2C]([H])O3)C([H])([H])[H])C([H])([H])[C@@]12[H])C([H])([H])[H] InChI=1S/C15H18O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h6,8,12-13H,1,4-5,7H2,2-3H3/t12-,13-/m0/s1/i1-1,8-10 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H18O |
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| Average Mass | 201.0000 Da |
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| Monoisotopic Mass | 201.00000 Da |
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| IUPAC Name | (4aR,7aR)-3,8-dimethyl-5-(11C)methylidene(2-2C)-4H,4aH,5H,6H,7H,7aH-azuleno[6,5-b]furan |
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| Traditional Name | (4aR,7aR)-3,8-dimethyl-5-(11C)methylidene(2-2C)-4H,4aH,6H,7H,7aH-azuleno[6,5-b]furan |
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| CAS Registry Number | Not Available |
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| SMILES | [H][11C]([H])=C1C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])C3=C(C(=[2C]([H])O3)C([H])([H])[H])C([H])([H])[C@@]12[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C15H18O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h6,8,12-13H,1,4-5,7H2,2-3H3/t12-,13-/m0/s1/i1-1,8-10 |
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| InChI Key | OBTNEYCNZNYGEG-ONSYMADSSA-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, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C6D6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C6D6, 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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| Echinogorgia complexa | JEOL database | - Manzo, E., et al, Tetrahedron Letts. 48, 2569 (2007)
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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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