| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 05:08:34 UTC |
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| Updated at | 2022-09-05 05:08:34 UTC |
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| NP-MRD ID | NP0208224 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-hydroxy-4-methoxy-14-methyl-14-azatetracyclo[8.6.0.0¹,¹³.0²,⁷]hexadeca-2,4,6,8,10-pentaen-12-one |
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| Description | 3-Hydroxy-4-methoxy-14-methyl-14-azatetracyclo[8.6.0.0¹,¹³.0²,⁷]Hexadeca-2(7),3,5,8,10-pentaen-12-one belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 3-hydroxy-4-methoxy-14-methyl-14-azatetracyclo[8.6.0.0¹,¹³.0²,⁷]hexadeca-2,4,6,8,10-pentaen-12-one is found in Sinomenium acutum. 3-Hydroxy-4-methoxy-14-methyl-14-azatetracyclo[8.6.0.0¹,¹³.0²,⁷]Hexadeca-2(7),3,5,8,10-pentaen-12-one is a very strong basic compound (based on its pKa). |
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| Structure | COC1=CC=C2C=CC3=CC(=O)C4N(C)CCC34C2=C1O InChI=1S/C17H17NO3/c1-18-8-7-17-11(9-12(19)16(17)18)5-3-10-4-6-13(21-2)15(20)14(10)17/h3-6,9,16,20H,7-8H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H17NO3 |
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| Average Mass | 283.3270 Da |
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| Monoisotopic Mass | 283.12084 Da |
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| IUPAC Name | 3-hydroxy-4-methoxy-14-methyl-14-azatetracyclo[8.6.0.0¹,¹³.0²,⁷]hexadeca-2,4,6,8,10-pentaen-12-one |
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| Traditional Name | 3-hydroxy-4-methoxy-14-methyl-14-azatetracyclo[8.6.0.0¹,¹³.0²,⁷]hexadeca-2,4,6,8,10-pentaen-12-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C2C=CC3=CC(=O)C4N(C)CCC34C2=C1O |
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| InChI Identifier | InChI=1S/C17H17NO3/c1-18-8-7-17-11(9-12(19)16(17)18)5-3-10-4-6-13(21-2)15(20)14(10)17/h3-6,9,16,20H,7-8H2,1-2H3 |
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| InChI Key | LZMVKMPUAIZGJR-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 naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Naphthalenes |
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| Sub Class | Not Available |
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| Direct Parent | Naphthalenes |
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| Alternative Parents | |
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| Substituents | - Naphthalene
- Anisole
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Aralkylamine
- N-alkylpyrrolidine
- Pyrrolidine
- Ketone
- Tertiary amine
- Tertiary aliphatic amine
- Ether
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Amine
- 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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