Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:19:20 UTC |
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Updated at | 2022-09-09 23:19:21 UTC |
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NP-MRD ID | NP0292003 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1s,9r,10r,13e,14s,15s)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.1¹⁰,¹⁴.0¹,⁹.0²,⁷]nonadeca-2,4,6-triene-15-carboxylate |
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Description | Methyl (1S,9R,10R,13E,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.1¹⁰,¹⁴.0¹,⁹.0²,⁷]Nonadeca-2,4,6-triene-15-carboxylate belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. methyl (1s,9r,10r,13e,14s,15s)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.1¹⁰,¹⁴.0¹,⁹.0²,⁷]nonadeca-2,4,6-triene-15-carboxylate is found in Kopsia fruticosa and Kopsia singapurensis. Based on a literature review very few articles have been published on methyl (1S,9R,10R,13E,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.1¹⁰,¹⁴.0¹,⁹.0²,⁷]Nonadeca-2,4,6-triene-15-carboxylate. |
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Structure | COC(=O)[C@@]1(CO)[C@H]2C[C@@H](NC\C2=C\C)[C@@]23NC4=CC=CC=C4[C@@]12CCO3 InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3-/t15-,17+,19+,20-,21-/m0/s1 |
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Synonyms | Value | Source |
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Methyl (1S,9R,10R,13E,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxa-8,11-diazapentacyclo[7.6.3.1,.0,.0,]nonadeca-2,4,6-triene-15-carboxylic acid | Generator |
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Chemical Formula | C21H26N2O4 |
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Average Mass | 370.4490 Da |
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Monoisotopic Mass | 370.18926 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@]1(CO)[C@H]2C[C@@H](NC\C2=C\C)[C@@]23NC4=CC=CC=C4[C@@]12CCO3 |
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InChI Identifier | InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3-/t15-,17+,19+,20-,21-/m0/s1 |
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InChI Key | OQJSSGHGITUGKL-KIPNWISHSA-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 carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Carbazoles |
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Direct Parent | Carbazoles |
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Alternative Parents | |
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Substituents | - Carbazole
- Delta amino acid or derivatives
- Dihydroindole
- Beta-hydroxy acid
- Aralkylamine
- Secondary aliphatic/aromatic amine
- Hydroxy acid
- Benzenoid
- Piperidine
- Methyl ester
- Tetrahydrofuran
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Secondary aliphatic amine
- Oxacycle
- Azacycle
- Monocarboxylic acid or derivatives
- Secondary amine
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Primary alcohol
- 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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