| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 14:33:27 UTC |
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| Updated at | 2022-09-09 14:33:27 UTC |
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| NP-MRD ID | NP0286115 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 10-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]nonadeca-1(19),2(6),7,11,13(18),14,16-heptaen-9-one |
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| Description | 10-Hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]Nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one belongs to the class of organic compounds known as aristolactams. These are phenanthrenic compounds containing a five-membered lactam ring and a 1,3-dioxolane ring fused to the phenanthrene ring system. 10-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]nonadeca-1(19),2(6),7,11,13(18),14,16-heptaen-9-one is found in Piper umbellatum. 10-Hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]Nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | ON1C(=O)C2=C3C1=CC1=CC=CC=C1C3=C1OCOC1=C2 InChI=1S/C16H9NO4/c18-16-10-6-12-15(21-7-20-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(16)19/h1-6,19H,7H2 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H9NO4 |
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| Average Mass | 279.2510 Da |
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| Monoisotopic Mass | 279.05316 Da |
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| IUPAC Name | 10-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]nonadeca-1,6,8(19),11,13,15,17-heptaen-9-one |
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| Traditional Name | 10-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.0²,⁶.0⁸,¹⁹.0¹³,¹⁸]nonadeca-1,6,8(19),11,13,15,17-heptaen-9-one |
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| CAS Registry Number | Not Available |
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| SMILES | ON1C(=O)C2=C3C1=CC1=CC=CC=C1C3=C1OCOC1=C2 |
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| InChI Identifier | InChI=1S/C16H9NO4/c18-16-10-6-12-15(21-7-20-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(16)19/h1-6,19H,7H2 |
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| InChI Key | QMZFJSBRZKZMTA-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 aristolactams. These are phenanthrenic compounds containing a five-membered lactam ring and a 1,3-dioxolane ring fused to the phenanthrene ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Aristolactams |
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| Sub Class | Not Available |
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| Direct Parent | Aristolactams |
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| Alternative Parents | |
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| Substituents | - Aristolactam
- Phenanthrene
- Isoindolone
- Naphthalene
- Benzodioxole
- Indole or derivatives
- Isoindole or derivatives
- Benzenoid
- Hydroxamic acid
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen 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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