Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 06:28:21 UTC |
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Updated at | 2022-09-12 06:28:21 UTC |
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NP-MRD ID | NP0325599 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxole-5-carbonyl}-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),7,9-tetraen-12-ol |
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Description | Paprarine belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 10-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxole-5-carbonyl}-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1(12),2(6),7,9-tetraen-12-ol is found in Fumaria vaillantii. Based on a literature review very few articles have been published on Paprarine. |
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Structure | CN(C)CCC1=CC2=C(OCO2)C=C1C(=O)C1=C2C=CC3=C(OCO3)C2=C(O)O1 InChI=1S/C21H19NO7/c1-22(2)6-5-11-7-15-16(27-9-26-15)8-13(11)18(23)19-12-3-4-14-20(28-10-25-14)17(12)21(24)29-19/h3-4,7-8,24H,5-6,9-10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H19NO7 |
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Average Mass | 397.3830 Da |
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Monoisotopic Mass | 397.11615 Da |
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IUPAC Name | 10-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxole-5-carbonyl}-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2(6),7,9-tetraen-12-ol |
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Traditional Name | 10-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxole-5-carbonyl}-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2(6),7,9-tetraen-12-ol |
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CAS Registry Number | Not Available |
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SMILES | CN(C)CCC1=CC2=C(OCO2)C=C1C(=O)C1=C2C=CC3=C(OCO3)C2=C(O)O1 |
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InChI Identifier | InChI=1S/C21H19NO7/c1-22(2)6-5-11-7-15-16(27-9-26-15)8-13(11)18(23)19-12-3-4-14-20(28-10-25-14)17(12)21(24)29-19/h3-4,7-8,24H,5-6,9-10H2,1-2H3 |
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InChI Key | IOVXEDZZHJFBIL-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Isobenzofuran
- Phenethylamine
- Benzodioxole
- Aryl ketone
- Aralkylamine
- Benzenoid
- Heteroaromatic compound
- Furan
- Tertiary aliphatic amine
- Tertiary amine
- Ketone
- Oxacycle
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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