Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 20:34:37 UTC |
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Updated at | 2022-09-03 20:34:37 UTC |
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NP-MRD ID | NP0181970 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {15-methoxy-5,7,19-trioxa-12-azapentacyclo[10.5.3.0¹,¹³.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraen-18-yl}methyl acetate |
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Description | {15-Methoxy-5,7,19-trioxa-12-azapentacyclo[10.5.3.0¹,¹³.0²,¹⁰.0⁴,⁸]Icosa-2,4(8),9,16-tetraen-18-yl}methyl acetate belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. {15-methoxy-5,7,19-trioxa-12-azapentacyclo[10.5.3.0¹,¹³.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraen-18-yl}methyl acetate is found in Narcissus pseudonarcissus. {15-Methoxy-5,7,19-trioxa-12-azapentacyclo[10.5.3.0¹,¹³.0²,¹⁰.0⁴,⁸]Icosa-2,4(8),9,16-tetraen-18-yl}methyl acetate is a very strong basic compound (based on its pKa). |
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Structure | COC1CC2N3COC(COC(C)=O)C2(C=C1)C1=CC2=C(OCO2)C=C1C3 InChI=1S/C20H23NO6/c1-12(22)24-9-19-20-4-3-14(23-2)6-18(20)21(10-25-19)8-13-5-16-17(7-15(13)20)27-11-26-16/h3-5,7,14,18-19H,6,8-11H2,1-2H3 |
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Synonyms | Value | Source |
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{15-methoxy-5,7,19-trioxa-12-azapentacyclo[10.5.3.0,.0,.0,]icosa-2,4(8),9,16-tetraen-18-yl}methyl acetic acid | Generator | {15-methoxy-5,7,19-trioxa-12-azapentacyclo[10.5.3.0¹,¹³.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraen-18-yl}methyl acetic acid | Generator |
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Chemical Formula | C20H23NO6 |
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Average Mass | 373.4050 Da |
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Monoisotopic Mass | 373.15254 Da |
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IUPAC Name | {15-methoxy-5,7,19-trioxa-12-azapentacyclo[10.5.3.0¹,¹³.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraen-18-yl}methyl acetate |
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Traditional Name | {15-methoxy-5,7,19-trioxa-12-azapentacyclo[10.5.3.0¹,¹³.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraen-18-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1CC2N3COC(COC(C)=O)C2(C=C1)C1=CC2=C(OCO2)C=C1C3 |
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InChI Identifier | InChI=1S/C20H23NO6/c1-12(22)24-9-19-20-4-3-14(23-2)6-18(20)21(10-25-19)8-13-5-16-17(7-15(13)20)27-11-26-16/h3-5,7,14,18-19H,6,8-11H2,1-2H3 |
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InChI Key | SJIPPINNEUTZCV-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 phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Phenanthridines and derivatives |
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Alternative Parents | |
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Substituents | - Phenanthridine
- Tetrahydroisoquinoline
- Benzodioxole
- 1,3-oxazinane
- Oxazinane
- Benzenoid
- Carboxylic acid ester
- Hemiaminal
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Azacycle
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organopnictogen 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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