Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 22:01:23 UTC |
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Updated at | 2022-09-03 22:01:23 UTC |
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NP-MRD ID | NP0183164 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,7,11-trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.0⁵,¹³]tridecane |
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Description | 3,7,11-Trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.0⁵,¹³]Tridecane belongs to the class of organic compounds known as diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms. 3,7,11-trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.0⁵,¹³]tridecane is found in Diphasiastrum thyoides. 3,7,11-Trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.0⁵,¹³]Tridecane is a very strong basic compound (based on its pKa). |
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Structure | CC1CC2NC(C)CC3OC(C)CC(N1)N23 InChI=1S/C12H23N3O/c1-7-4-10-14-8(2)5-12-15(10)11(13-7)6-9(3)16-12/h7-14H,4-6H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C12H23N3O |
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Average Mass | 225.3360 Da |
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Monoisotopic Mass | 225.18411 Da |
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IUPAC Name | 3,7,11-trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.0⁵,¹³]tridecane |
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Traditional Name | 3,7,11-trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.0⁵,¹³]tridecane |
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CAS Registry Number | Not Available |
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SMILES | CC1CC2NC(C)CC3OC(C)CC(N1)N23 |
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InChI Identifier | InChI=1S/C12H23N3O/c1-7-4-10-14-8(2)5-12-15(10)11(13-7)6-9(3)16-12/h7-14H,4-6H2,1-3H3 |
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InChI Key | IXIQTQFOCLLWCP-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 diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazinanes |
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Sub Class | Not Available |
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Direct Parent | Diazinanes |
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Alternative Parents | |
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Substituents | - 1,3-oxazinane
- 1,3-diazinane
- Oxazinane
- Hemiaminal
- Aminal
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Oxacycle
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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