| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 02:12:04 UTC |
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| Updated at | 2022-09-08 02:12:04 UTC |
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| NP-MRD ID | NP0260129 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,9s)-3-hydroxy-4,13-dimethoxy-17-methyl-12-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,10,13-pentaen-17-ium-17-olate |
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| Description | Salutaridine N-oxide belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. (1r,9s)-3-hydroxy-4,13-dimethoxy-17-methyl-12-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,10,13-pentaen-17-ium-17-olate is found in Papaver bracteatum. (1r,9s)-3-hydroxy-4,13-dimethoxy-17-methyl-12-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,10,13-pentaen-17-ium-17-olate was first documented in 1992 (PMID: 17226487). Based on a literature review very few articles have been published on Salutaridine N-oxide. |
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| Structure | COC1=CC=C2C[C@H]3C4=CC(=O)C(OC)=C[C@@]4(CC[N+]3(C)[O-])C2=C1O InChI=1S/C19H21NO5/c1-20(23)7-6-19-10-16(25-3)14(21)9-12(19)13(20)8-11-4-5-15(24-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+,20?/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H21NO5 |
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| Average Mass | 343.3790 Da |
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| Monoisotopic Mass | 343.14197 Da |
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| IUPAC Name | (1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-12-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,10,13-pentaen-17-ium-17-olate |
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| Traditional Name | (1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-12-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,10,13-pentaen-17-ium-17-olate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C2C[C@H]3C4=CC(=O)C(OC)=C[C@@]4(CC[N+]3(C)[O-])C2=C1O |
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| InChI Identifier | InChI=1S/C19H21NO5/c1-20(23)7-6-19-10-16(25-3)14(21)9-12(19)13(20)8-11-4-5-15(24-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+,20?/m0/s1 |
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| InChI Key | PARKYNUHYSJRGG-XIXJEIPKSA-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 phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenanthrenes and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Phenanthrenes and derivatives |
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| Alternative Parents | |
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| Substituents | - Phenanthrene
- Benzazocine
- Isoquinolone
- Tetralin
- Anisole
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Piperidine
- Trialkyl amine oxide
- Ketone
- Cyclic ketone
- Organoheterocyclic compound
- Azacycle
- Ether
- Trisubstituted n-oxide
- N-oxide
- Organic zwitterion
- Organic salt
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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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