Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:06:40 UTC |
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Updated at | 2022-09-07 20:06:40 UTC |
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NP-MRD ID | NP0255565 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,5s,6s,7r,9s)-5,12-dimethyl-10-oxo-4-oxa-12-azatricyclo[7.2.1.0²,⁷]dodecane-6-carbaldehyde |
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Description | (1S,2R,5S,6S,7R,9S)-5,12-dimethyl-10-oxo-4-oxa-12-azatricyclo[7.2.1.0²,⁷]Dodecane-6-carbaldehyde belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. (1s,2r,5s,6s,7r,9s)-5,12-dimethyl-10-oxo-4-oxa-12-azatricyclo[7.2.1.0²,⁷]dodecane-6-carbaldehyde is found in Alstonia macrophylla. Based on a literature review very few articles have been published on (1S,2R,5S,6S,7R,9S)-5,12-dimethyl-10-oxo-4-oxa-12-azatricyclo[7.2.1.0²,⁷]Dodecane-6-carbaldehyde. |
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Structure | C[C@@H]1OC[C@H]2[C@@H]3CC(=O)[C@H](C[C@H]2[C@@H]1C=O)N3C InChI=1S/C13H19NO3/c1-7-9(5-15)8-3-12-13(16)4-11(14(12)2)10(8)6-17-7/h5,7-12H,3-4,6H2,1-2H3/t7-,8-,9+,10+,11-,12-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C13H19NO3 |
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Average Mass | 237.2990 Da |
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Monoisotopic Mass | 237.13649 Da |
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IUPAC Name | (1S,2R,5S,6S,7R,9S)-5,12-dimethyl-10-oxo-4-oxa-12-azatricyclo[7.2.1.0^{2,7}]dodecane-6-carbaldehyde |
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Traditional Name | (1S,2R,5S,6S,7R,9S)-5,12-dimethyl-10-oxo-4-oxa-12-azatricyclo[7.2.1.0^{2,7}]dodecane-6-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1OC[C@H]2[C@@H]3CC(=O)[C@H](C[C@H]2[C@@H]1C=O)N3C |
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InChI Identifier | InChI=1S/C13H19NO3/c1-7-9(5-15)8-3-12-13(16)4-11(14(12)2)10(8)6-17-7/h5,7-12H,3-4,6H2,1-2H3/t7-,8-,9+,10+,11-,12-/m0/s1 |
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InChI Key | VIESTQXHWCAMGP-URIQBSJHSA-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 piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Not Available |
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Direct Parent | Piperidines |
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Alternative Parents | |
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Substituents | - Oxane
- Piperidine
- Pyrrolidone
- 3-pyrrolidone
- N-alkylpyrrolidine
- Pyrrolidine
- Ketone
- Tertiary amine
- Tertiary aliphatic amine
- Ether
- Dialkyl ether
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Aldehyde
- Carbonyl group
- 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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