| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 09:53:37 UTC |
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| Updated at | 2022-09-12 09:53:37 UTC |
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| NP-MRD ID | NP0327370 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 8-methoxy-13-methyl-5a,10,11,13-tetrahydro-5h-2,12-diazatetraphen-7-ol |
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| Description | 8-Methoxy-13-methyl-5a,10,11,13-tetrahydro-5H-2,12-diazatetraphen-7-ol belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. 8-Methoxy-13-methyl-5a,10,11,13-tetrahydro-5H-2,12-diazatetraphen-7-ol is a very strong basic compound (based on its pKa). |
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| Structure | COC1=CC2=C(C=C1O)C1CC3=CC=NC=C3C(C)N1CC2 InChI=1S/C18H20N2O2/c1-11-15-10-19-5-3-12(15)7-16-14-9-17(21)18(22-2)8-13(14)4-6-20(11)16/h3,5,8-11,16,21H,4,6-7H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C18H20N2O2 |
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| Average Mass | 296.3700 Da |
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| Monoisotopic Mass | 296.15248 Da |
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| IUPAC Name | 8-methoxy-13-methyl-5a,10,11,13-tetrahydro-5H-2,12-diazatetraphen-7-ol |
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| Traditional Name | 8-methoxy-13-methyl-5a,10,11,13-tetrahydro-5H-2,12-diazatetraphen-7-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC2=C(C=C1O)C1CC3=CC=NC=C3C(C)N1CC2 |
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| InChI Identifier | InChI=1S/C18H20N2O2/c1-11-15-10-19-5-3-12(15)7-16-14-9-17(21)18(22-2)8-13(14)4-6-20(11)16/h3,5,8-11,16,21H,4,6-7H2,1-2H3 |
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| InChI Key | DCQWHURYEIIUNO-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazanaphthalenes |
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| Sub Class | Naphthyridines |
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| Direct Parent | Naphthyridines |
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| Alternative Parents | |
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| Substituents | - Naphthyridine
- Tetrahydroisoquinoline
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Aralkylamine
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Ether
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- 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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