Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 02:06:51 UTC |
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Updated at | 2022-09-10 02:06:51 UTC |
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NP-MRD ID | NP0293864 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.0¹,⁶.0²,¹³]hexadecan-8-one |
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Description | 5-Hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.0¹,⁶.0²,¹³]Hexadecan-8-one belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. 5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.0¹,⁶.0²,¹³]hexadecan-8-one is found in Selaginella delicatula. 5-Hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.0¹,⁶.0²,¹³]Hexadecan-8-one is a very strong basic compound (based on its pKa). |
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Structure | OCC1CC2N3CCCC22C(CC(=O)C2CCC3)C1O InChI=1S/C16H25NO3/c18-9-10-7-14-16-4-2-6-17(14)5-1-3-11(16)13(19)8-12(16)15(10)20/h10-12,14-15,18,20H,1-9H2 |
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Synonyms | Not Available |
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Chemical Formula | C16H25NO3 |
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Average Mass | 279.3800 Da |
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Monoisotopic Mass | 279.18344 Da |
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IUPAC Name | 5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.0¹,⁶.0²,¹³]hexadecan-8-one |
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Traditional Name | 5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.0¹,⁶.0²,¹³]hexadecan-8-one |
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CAS Registry Number | Not Available |
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SMILES | OCC1CC2N3CCCC22C(CC(=O)C2CCC3)C1O |
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InChI Identifier | InChI=1S/C16H25NO3/c18-9-10-7-14-16-4-2-6-17(14)5-1-3-11(16)13(19)8-12(16)15(10)20/h10-12,14-15,18,20H,1-9H2 |
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InChI Key | UABXUHQVNRWPBS-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azaspirodecane derivatives |
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Sub Class | Not Available |
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Direct Parent | Azaspirodecane derivatives |
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Alternative Parents | |
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Substituents | - Azaspirodecane
- Quinolidine
- Azepane
- Piperidine
- Cyclic alcohol
- Ketone
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Azacycle
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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