Record Information |
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Version | 2.0 |
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Created at | 2024-04-22 23:59:12 UTC |
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Updated at | 2024-09-16 20:03:33 UTC |
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NP-MRD ID | NP0332832 |
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Natural Product DOI | https://doi.org/10.57994/2106 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | norvicanicin |
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Description | 5,13-Dichloro-6,14-dihydroxy-4,7,12,15-tetramethyl-2,9-dioxatricyclo[9.4.0.0³,⁸]Pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 5,13-Dichloro-6,14-dihydroxy-4,7,12,15-tetramethyl-2,9-dioxatricyclo[9.4.0.0³,⁸]Pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=C(O)C(Cl)=C(C)C2=C1OC(=O)C1=C(C)C(Cl)=C(O)C(C)=C1O2 InChI=1S/C17H14Cl2O5/c1-5-9-14(7(3)12(20)10(5)18)23-15-6(2)11(19)13(21)8(4)16(15)24-17(9)22/h20-21H,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H14Cl2O5 |
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Average Mass | 369.1900 Da |
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Monoisotopic Mass | 368.02183 Da |
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IUPAC Name | 5,13-dichloro-6,14-dihydroxy-4,7,12,15-tetramethyl-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one |
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Traditional Name | 5,13-dichloro-6,14-dihydroxy-4,7,12,15-tetramethyl-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(O)C(Cl)=C(C)C2=C1OC(=O)C1=C(C)C(Cl)=C(O)C(C)=C1O2 |
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InChI Identifier | InChI=1S/C17H14Cl2O5/c1-5-9-14(7(3)12(20)10(5)18)23-15-6(2)11(19)13(21)8(4)16(15)24-17(9)22/h20-21H,1-4H3 |
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InChI Key | JGXRBDRZSIWUMA-UHFFFAOYSA-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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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | Not Available | Université de Rennes | Solenn Ferron | 2024-04-23 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | Not Available | Université de Rennes | Solenn Ferron | 2024-04-23 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental) | Not Available | Université de Rennes | Solenn Ferron | 2024-04-23 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental) | Not Available | Université de Rennes | Solenn Ferron | 2024-04-22 | View Spectrum |
| 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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 500.12300072, C3D6O, simulated) | solenn.ferron@univ-rennes.fr | Université de Rennes | Solenn | 2024-04-22 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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flavicans | | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Depsides and depsidones |
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Sub Class | Not Available |
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Direct Parent | Depsides and depsidones |
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Alternative Parents | |
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Substituents | - Depsidone
- Diaryl ether
- 2-halophenol
- 1,4-dioxepine
- Phenol
- Dioxepine
- Aryl chloride
- Aryl halide
- Benzenoid
- Carboxylic acid ester
- Lactone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organochloride
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organohalogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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