Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:56:53 UTC |
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Updated at | 2021-06-30 00:19:20 UTC |
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NP-MRD ID | NP0043580 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | casuarinine D |
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Provided By | JEOL Database |
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Description | (1R,8R,9R,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-triene-5,8-diol belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. casuarinine D is found in Lycopodiastrum casuarinoides. It was first documented in 2013 (Tang, Y., et al.). Based on a literature review very few articles have been published on (1R,8R,9R,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-triene-5,8-diol. |
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Structure | [H]O[C@@]1([H])C2=C(C([H])=C([H])C(=O)N2[H])[C@]23N([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C3([H])[H] InChI=1S/C16H22N2O2/c1-9-7-10-11-3-2-6-17-16(11,8-9)12-4-5-13(19)18-14(12)15(10)20/h4-5,9-11,15,17,20H,2-3,6-8H2,1H3,(H,18,19)/t9-,10-,11-,15-,16-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H22N2O2 |
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Average Mass | 274.3640 Da |
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Monoisotopic Mass | 274.16813 Da |
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IUPAC Name | (1R,8R,9R,10R,16R)-8-hydroxy-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3-dien-5-one |
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Traditional Name | (1R,8R,9R,10R,16R)-8-hydroxy-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3-dien-5-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])C2=C(C([H])=C([H])C(=O)N2[H])[C@]23N([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C3([H])[H] |
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InChI Identifier | InChI=1S/C16H22N2O2/c1-9-7-10-11-3-2-6-17-16(11,8-9)12-4-5-13(19)18-14(12)15(10)20/h4-5,9-11,15,17,20H,2-3,6-8H2,1H3,(H,18,19)/t9-,10-,11-,15-,16-/m1/s1 |
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InChI Key | BFDHEKFEPMAOLG-JAPVHQETSA-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, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Phenanthrolines |
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Sub Class | Not Available |
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Direct Parent | Phenanthrolines |
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Alternative Parents | |
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Substituents | - 1,7-phenanthroline
- Quinolone
- Quinolidine
- Pyridinone
- Aralkylamine
- Piperidine
- Pyridine
- Heteroaromatic compound
- Lactam
- Secondary alcohol
- Secondary aliphatic amine
- Azacycle
- Secondary amine
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Amine
- 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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