Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:39:21 UTC |
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Updated at | 2022-09-05 20:39:21 UTC |
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NP-MRD ID | NP0219602 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9,11-dibromo-2,5,6,10-tetramethyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene |
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Description | 9,11-Dibromo-2,5,6,10-tetramethyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-triene belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on 9,11-dibromo-2,5,6,10-tetramethyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-triene. |
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Structure | CC1CCC2(C)C3=CC(Br)=C(C)C(Br)=C3OC12C InChI=1S/C15H18Br2O/c1-8-5-6-14(3)10-7-11(16)9(2)12(17)13(10)18-15(8,14)4/h7-8H,5-6H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H18Br2O |
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Average Mass | 374.1160 Da |
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Monoisotopic Mass | 371.97244 Da |
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IUPAC Name | 9,11-dibromo-2,5,6,10-tetramethyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene |
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Traditional Name | 9,11-dibromo-2,5,6,10-tetramethyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2(C)C3=CC(Br)=C(C)C(Br)=C3OC12C |
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InChI Identifier | InChI=1S/C15H18Br2O/c1-8-5-6-14(3)10-7-11(16)9(2)12(17)13(10)18-15(8,14)4/h7-8H,5-6H2,1-4H3 |
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InChI Key | QJXWRCBSVDRERL-UHFFFAOYSA-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, 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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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Coumarans |
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Sub Class | Not Available |
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Direct Parent | Coumarans |
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Alternative Parents | |
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Substituents | - Coumaran
- Alkyl aryl ether
- Benzenoid
- Aryl halide
- Aryl bromide
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organobromide
- 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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