Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 11:21:20 UTC |
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Updated at | 2022-09-12 11:21:21 UTC |
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NP-MRD ID | NP0328145 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,9r,12s)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-triene |
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Description | (1S,9R,12S)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2(7),3,5-triene belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. (1s,9r,12s)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-triene is found in Laurencia caraibica. Based on a literature review very few articles have been published on (1S,9R,12S)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2(7),3,5-triene. |
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Structure | C[C@H]1[C@]2(C)CC[C@@]1(CI)OC1=C2C=C(Br)C(C)=C1 InChI=1S/C15H18BrIO/c1-9-6-13-11(7-12(9)16)14(3)4-5-15(8-17,18-13)10(14)2/h6-7,10H,4-5,8H2,1-3H3/t10-,14-,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H18BrIO |
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Average Mass | 421.1160 Da |
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Monoisotopic Mass | 419.95857 Da |
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IUPAC Name | (1S,9R,12S)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene |
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Traditional Name | (1S,9R,12S)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1[C@]2(C)CC[C@@]1(CI)OC1=C2C=C(Br)C(C)=C1 |
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InChI Identifier | InChI=1S/C15H18BrIO/c1-9-6-13-11(7-12(9)16)14(3)4-5-15(8-17,18-13)10(14)2/h6-7,10H,4-5,8H2,1-3H3/t10-,14-,15-/m0/s1 |
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InChI Key | GSLUQYUFBYSYQN-LKTVYLICSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 1-benzopyrans |
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Alternative Parents | |
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Substituents | - 1-benzopyran
- Alkyl aryl ether
- Aryl bromide
- Aryl halide
- Benzenoid
- Ether
- Oxacycle
- Organooxygen compound
- Organoiodide
- Organobromide
- Organohalogen compound
- Alkyl halide
- Organic oxygen compound
- Hydrocarbon derivative
- Alkyl iodide
- 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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