Record Information |
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Version | 1.0 |
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Created at | 2022-06-29 19:40:36 UTC |
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Updated at | 2022-06-29 19:40:36 UTC |
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NP-MRD ID | NP0139130 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cronaburmine |
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Description | 6-(1-Hydroxyethyl)-4,5-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹⁶]Hexadec-10-ene-3,7-dione belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. 6-(1-Hydroxyethyl)-4,5-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹⁶]Hexadec-10-ene-3,7-dione is a very strong basic compound (based on its pKa). |
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Structure | CC(O)C1C(C)C(C)C(=O)OC2CCN3CC=C(COC1=O)C23 InChI=1S/C17H25NO5/c1-9-10(2)16(20)23-13-5-7-18-6-4-12(15(13)18)8-22-17(21)14(9)11(3)19/h4,9-11,13-15,19H,5-8H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H25NO5 |
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Average Mass | 323.3890 Da |
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Monoisotopic Mass | 323.17327 Da |
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IUPAC Name | 6-(1-hydroxyethyl)-4,5-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹⁶]hexadec-10-ene-3,7-dione |
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Traditional Name | 6-(1-hydroxyethyl)-4,5-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹⁶]hexadec-10-ene-3,7-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C1C(C)C(C)C(=O)OC2CCN3CC=C(COC1=O)C23 |
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InChI Identifier | InChI=1S/C17H25NO5/c1-9-10(2)16(20)23-13-5-7-18-6-4-12(15(13)18)8-22-17(21)14(9)11(3)19/h4,9-11,13-15,19H,5-8H2,1-3H3 |
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InChI Key | PDQYTWFUGHCZNA-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 pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolizines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolizines |
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Alternative Parents | |
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Substituents | - Pyrrolizine
- Dicarboxylic acid or derivatives
- N-alkylpyrrolidine
- Pyrrolidine
- Pyrroline
- Amino acid or derivatives
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid derivative
- Azacycle
- Oxacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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