Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 21:41:15 UTC |
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Updated at | 2021-06-29 23:58:10 UTC |
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NP-MRD ID | NP0030289 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | fumarprotocetraric acid triethylamine salt |
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Provided By | JEOL Database |
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Description | fumarprotocetraric acid triethylamine salt is found in Cladonia furcata. It was first documented in 2003 (Su, B. -N., et al.). |
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Structure | [H]OC1=C([H])C(=C2C(OC3=C(OC2=O)C(=C(O[H])C(C([O-])=O)=C3C([H])([H])[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C([O-])=O)=C1C([H])=O)C([H])([H])[H] InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/p-2/b4-3+ |
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Synonyms | Not Available |
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Chemical Formula | C22H14O12 |
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Average Mass | 470.3430 Da |
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Monoisotopic Mass | 470.04962 Da |
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IUPAC Name | 7-({[(2E)-3-carboxyprop-2-enoyl]oxy}methyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate |
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Traditional Name | 7-({[(2E)-3-carboxyprop-2-enoyl]oxy}methyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C(=C2C(OC3=C(OC2=O)C(=C(O[H])C(C([O-])=O)=C3C([H])([H])[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C([O-])=O)=C1C([H])=O)C([H])([H])[H] |
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InChI Identifier | InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/p-2/b4-3+ |
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InChI Key | VEGGRTFDFMUBPD-ONEGZZNKSA-L |
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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, 500 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-d6 + CDCl3 (3 : 1) + a drop of triethyl amine, 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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Cladonia furcata | JEOL database | - Su, B. -N., et al, Magn. Reson. Chem. 41, 391 (2003)
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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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