| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 14:43:22 UTC |
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| Updated at | 2022-09-07 14:43:22 UTC |
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| NP-MRD ID | NP0251506 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 18-oxa-1,11-diazahexacyclo[9.8.2.1¹⁵,¹⁹.0²,⁷.0⁸,²⁰.0¹⁵,²¹]docosa-2,4,6,8(20)-tetraene |
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| Description | 18-Oxa-1,11-diazahexacyclo[9.8.2.1¹⁵,¹⁹.0²,⁷.0⁸,²⁰.0¹⁵,²¹]Docosa-2,4,6,8(20)-tetraene belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine. 18-oxa-1,11-diazahexacyclo[9.8.2.1¹⁵,¹⁹.0²,⁷.0⁸,²⁰.0¹⁵,²¹]docosa-2,4,6,8(20)-tetraene is found in Kopsia profunda. 18-Oxa-1,11-diazahexacyclo[9.8.2.1¹⁵,¹⁹.0²,⁷.0⁸,²⁰.0¹⁵,²¹]Docosa-2,4,6,8(20)-tetraene is a very strong basic compound (based on its pKa). |
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| Structure | C1CN2CCC3=C4C2C2(C1)CCOC(C2)N4C1=CC=CC=C31 InChI=1S/C19H22N2O/c1-2-5-15-13(4-1)14-6-10-20-9-3-7-19-8-11-22-16(12-19)21(15)17(14)18(19)20/h1-2,4-5,16,18H,3,6-12H2 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H22N2O |
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| Average Mass | 294.3980 Da |
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| Monoisotopic Mass | 294.17321 Da |
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| IUPAC Name | 18-oxa-1,11-diazahexacyclo[9.8.2.1¹⁵,¹⁹.0²,⁷.0⁸,²⁰.0¹⁵,²¹]docosa-2,4,6,8(20)-tetraene |
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| Traditional Name | 18-oxa-1,11-diazahexacyclo[9.8.2.1¹⁵,¹⁹.0²,⁷.0⁸,²⁰.0¹⁵,²¹]docosa-2,4,6,8(20)-tetraene |
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| CAS Registry Number | Not Available |
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| SMILES | C1CN2CCC3=C4C2C2(C1)CCOC(C2)N4C1=CC=CC=C31 |
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| InChI Identifier | InChI=1S/C19H22N2O/c1-2-5-15-13(4-1)14-6-10-20-9-3-7-19-8-11-22-16(12-19)21(15)17(14)18(19)20/h1-2,4-5,16,18H,3,6-12H2 |
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| InChI Key | JWJLMBUDXBZVLW-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 indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Indolonaphthyridine alkaloids |
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| Sub Class | Not Available |
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| Direct Parent | Indolonaphthyridine alkaloids |
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| Alternative Parents | |
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| Substituents | - Indolo[3,2-1de][1,5]naphthyridine
- Beta-carboline
- Pyridoindole
- Diazanaphthalene
- Azaspirodecane
- 3-alkylindole
- Naphthyridine
- Indole
- Indole or derivatives
- Aralkylamine
- Piperidine
- Benzenoid
- Oxane
- Heteroaromatic compound
- Pyrrole
- Tertiary aliphatic amine
- Tertiary amine
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen 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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