Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:02:46 UTC |
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Updated at | 2022-09-10 03:02:46 UTC |
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NP-MRD ID | NP0294488 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9'-butylidene-4'-propyl-6,7-dihydro-10'-oxaspiro[2-benzofuran-1,3'-tricyclo[6.3.0.0²,⁵]undecan]-1'(8')-ene-3,11'-dione |
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Description | 9'-Butylidene-4'-propyl-6,7-dihydro-3H-10'-oxaspiro[2-benzofuran-1,3'-tricyclo[6.3.0.0²,⁵]Undecan]-1'(8')-ene-3,11'-dione belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. 9'-butylidene-4'-propyl-6,7-dihydro-10'-oxaspiro[2-benzofuran-1,3'-tricyclo[6.3.0.0²,⁵]undecan]-1'(8')-ene-3,11'-dione is found in Ligusticum porteri. 9'-Butylidene-4'-propyl-6,7-dihydro-3H-10'-oxaspiro[2-benzofuran-1,3'-tricyclo[6.3.0.0²,⁵]Undecan]-1'(8')-ene-3,11'-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCC=C1OC(=O)C2=C1CCC1C(CCC)C3(OC(=O)C4=C3CCC=C4)C21 InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C24H28O4 |
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Average Mass | 380.4840 Da |
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Monoisotopic Mass | 380.19876 Da |
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IUPAC Name | 9'-butylidene-4'-propyl-6,7-dihydro-3H-10'-oxaspiro[2-benzofuran-1,3'-tricyclo[6.3.0.0²,⁵]undecan]-1'(8')-ene-3,11'-dione |
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Traditional Name | 9'-butylidene-4'-propyl-6,7-dihydro-10'-oxaspiro[2-benzofuran-1,3'-tricyclo[6.3.0.0²,⁵]undecan]-1'(8')-ene-3,11'-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCC=C1OC(=O)C2=C1CCC1C(CCC)C3(OC(=O)C4=C3CCC=C4)C21 |
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InChI Identifier | InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3 |
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InChI Key | TYSOMZQRYGBSKN-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 isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isobenzofurans |
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Sub Class | Not Available |
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Direct Parent | Isobenzofurans |
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Alternative Parents | |
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Substituents | - Isobenzofuran
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Enol ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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