Record Information |
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Version | 2.0 |
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Created at | 2021-06-20 20:07:45 UTC |
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Updated at | 2021-06-30 00:09:10 UTC |
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NP-MRD ID | NP0037136 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | psammaplysin K |
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Provided By | JEOL Database |
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Description | Psammaplysin K belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. psammaplysin K is found in Aplysinella strongylata. psammaplysin K was first documented in 2012 (Mudianta, I. W., et al.). Based on a literature review very few articles have been published on Psammaplysin K. |
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Structure | [H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=O)C([H])=C1Br InChI=1S/C20H18Br4N2O7/c1-30-16-13(23)7-20(32-9-14(16)24)18(28)15(26-33-20)19(29)25-3-2-4-31-17-11(21)5-10(8-27)6-12(17)22/h5-6,8-9,18,28H,2-4,7H2,1H3,(H,25,29)/t18-,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H18Br4N2O7 |
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Average Mass | 717.9870 Da |
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Monoisotopic Mass | 713.78475 Da |
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IUPAC Name | (4S,5S)-8,10-dibromo-N-[3-(2,6-dibromo-4-formylphenoxy)propyl]-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide |
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Traditional Name | (4S,5S)-8,10-dibromo-N-[3-(2,6-dibromo-4-formylphenoxy)propyl]-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=O)C([H])=C1Br |
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InChI Identifier | InChI=1S/C20H18Br4N2O7/c1-30-16-13(23)7-20(32-9-14(16)24)18(28)15(26-33-20)19(29)25-3-2-4-31-17-11(21)5-10(8-27)6-12(17)22/h5-6,8-9,18,28H,2-4,7H2,1H3,(H,25,29)/t18-,20-/m0/s1 |
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InChI Key | VUEMVYYBSDUKIQ-ICSRJNTNSA-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, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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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Aplysinella strongylata | JEOL database | - Mudianta, I. W., et al, J. Nat. Prod. 75, 2132 (2012)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Benzaldehyde
- Benzoyl
- Phenol ether
- Alkyl aryl ether
- Bromobenzene
- Halobenzene
- Aryl-aldehyde
- Aryl bromide
- Aryl halide
- Monocyclic benzene moiety
- Isoxazoline
- Carboxamide group
- Oxime ether
- Secondary carboxylic acid amide
- Secondary alcohol
- Oxacycle
- Azacycle
- Bromoalkene
- Haloalkene
- Carboxylic acid derivative
- Ether
- Organoheterocyclic compound
- Vinyl halide
- Vinyl bromide
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organohalogen compound
- Organobromide
- Organonitrogen compound
- Organooxygen compound
- Aldehyde
- 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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