Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 16:34:16 UTC |
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Updated at | 2022-09-11 16:34:17 UTC |
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NP-MRD ID | NP0316995 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,2s,3r,6r,10r,11s,12s)-7-(2h-1,3-benzodioxol-5-yl)-9-oxotetracyclo[8.2.1.0³,¹².0⁶,¹¹]trideca-4,7-dien-2-yl]acetic acid |
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Description | Beilschmiedic acid F, also known as beilschmiedate F, 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. Based on a literature review very few articles have been published on Beilschmiedic acid F. |
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Structure | OC(=O)C[C@H]1[C@@H]2C[C@@H]3[C@H]4[C@@H]2[C@@H]1C=C[C@H]4C(=CC3=O)C1=CC=C2OCOC2=C1 InChI=1S/C22H20O5/c23-17-7-13(10-1-4-18-19(5-10)27-9-26-18)11-2-3-12-14(8-20(24)25)15-6-16(17)22(11)21(12)15/h1-5,7,11-12,14-16,21-22H,6,8-9H2,(H,24,25)/t11-,12+,14+,15-,16-,21+,22-/m0/s1 |
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Synonyms | Value | Source |
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Beilschmiedate F | Generator |
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Chemical Formula | C22H20O5 |
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Average Mass | 364.3970 Da |
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Monoisotopic Mass | 364.13107 Da |
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IUPAC Name | 2-[(1S,2S,3R,6R,10R,11S,12S)-7-(2H-1,3-benzodioxol-5-yl)-9-oxotetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-dien-2-yl]acetic acid |
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Traditional Name | [(1S,2S,3R,6R,10R,11S,12S)-7-(2H-1,3-benzodioxol-5-yl)-9-oxotetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-dien-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C[C@H]1[C@@H]2C[C@@H]3[C@H]4[C@@H]2[C@@H]1C=C[C@H]4C(=CC3=O)C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C22H20O5/c23-17-7-13(10-1-4-18-19(5-10)27-9-26-18)11-2-3-12-14(8-20(24)25)15-6-16(17)22(11)21(12)15/h1-5,7,11-12,14-16,21-22H,6,8-9H2,(H,24,25)/t11-,12+,14+,15-,16-,21+,22-/m0/s1 |
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InChI Key | XUGZSQAHEIOBCL-GIHFCIHZSA-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 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 | - Benzodioxole
- Cyclohexenone
- Benzenoid
- Ketone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Aldehyde
- 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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