Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 18:56:26 UTC |
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Updated at | 2022-09-04 18:56:26 UTC |
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NP-MRD ID | NP0200156 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (2as,2br,3s,4r,6ar,7ar)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2ah,2bh,4h,5h,6h,7h-cyclobuta[a]indene-7a-carboxylate |
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Description | Methyl (2aS,2bR,3S,4R,6aR,7aR)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2aH,2bH,3H,4H,5H,6H,6aH,7H,7aH-cyclobuta[a]indene-7a-carboxylate belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. methyl (2as,2br,3s,4r,6ar,7ar)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2ah,2bh,4h,5h,6h,7h-cyclobuta[a]indene-7a-carboxylate is found in Nidorella ivifolia. Based on a literature review very few articles have been published on methyl (2aS,2bR,3S,4R,6aR,7aR)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2aH,2bH,3H,4H,5H,6H,6aH,7H,7aH-cyclobuta[a]indene-7a-carboxylate. |
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Structure | COC(=O)[C@@]12C[C@]3(O)CC[C@@H](C)[C@](C)(CCC4=COC=C4)[C@H]3[C@@H]1C=C2 InChI=1S/C21H28O4/c1-14-4-10-21(23)13-20(18(22)24-3)9-6-16(20)17(21)19(14,2)8-5-15-7-11-25-12-15/h6-7,9,11-12,14,16-17,23H,4-5,8,10,13H2,1-3H3/t14-,16+,17-,19+,20+,21-/m1/s1 |
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Synonyms | Value | Source |
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Methyl (2as,2BR,3S,4R,6ar,7ar)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2ah,2BH,3H,4H,5H,6H,6ah,7H,7ah-cyclobuta[a]indene-7a-carboxylic acid | Generator |
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Chemical Formula | C21H28O4 |
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Average Mass | 344.4510 Da |
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Monoisotopic Mass | 344.19876 Da |
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IUPAC Name | methyl (2aS,2bR,3S,4R,6aR,7aR)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2aH,2bH,3H,4H,5H,6H,6aH,7H,7aH-cyclobuta[a]indene-7a-carboxylate |
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Traditional Name | methyl (2aS,2bR,3S,4R,6aR,7aR)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2aH,2bH,4H,5H,6H,7H-cyclobuta[a]indene-7a-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@]12C[C@]3(O)CC[C@@H](C)[C@](C)(CCC4=COC=C4)[C@H]3[C@@H]1C=C2 |
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InChI Identifier | InChI=1S/C21H28O4/c1-14-4-10-21(23)13-20(18(22)24-3)9-6-16(20)17(21)19(14,2)8-5-15-7-11-25-12-15/h6-7,9,11-12,14,16-17,23H,4-5,8,10,13H2,1-3H3/t14-,16+,17-,19+,20+,21-/m1/s1 |
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InChI Key | DIESKYKUAGQRNF-SJFAIZGISA-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 heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Cyclic alcohol
- Furan
- Tertiary alcohol
- Heteroaromatic compound
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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