Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 11:23:51 UTC |
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Updated at | 2022-09-12 11:23:51 UTC |
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NP-MRD ID | NP0328168 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,4'as,5's,5''s,8'as)-5''-(furan-3-yl)-7'-hydroxy-6'-methyl-2'',8'-dioxo-2',3',4',4'a-tetrahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate |
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Description | Picropolinone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (2r,4'as,5's,5''s,8'as)-5''-(furan-3-yl)-7'-hydroxy-6'-methyl-2'',8'-dioxo-2',3',4',4'a-tetrahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate is found in Teucrium polium. Based on a literature review very few articles have been published on Picropolinone. |
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Structure | CC(=O)OC[C@@]12[C@H](CCC[C@]11CO1)[C@@]1(C[C@H](OC1=O)C1=COC=C1)C(C)=C(O)C2=O InChI=1S/C22H24O8/c1-12-17(24)18(25)22(11-28-13(2)23)16(4-3-6-20(22)10-29-20)21(12)8-15(30-19(21)26)14-5-7-27-9-14/h5,7,9,15-16,24H,3-4,6,8,10-11H2,1-2H3/t15-,16+,20-,21+,22-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H24O8 |
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Average Mass | 416.4260 Da |
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Monoisotopic Mass | 416.14712 Da |
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IUPAC Name | [(2R,4'aS,5'S,5''S,8'aS)-5''-(furan-3-yl)-7'-hydroxy-6'-methyl-2'',8'-dioxo-2',3',4',4'a,8',8'a-hexahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate |
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Traditional Name | (2R,4'aS,5'S,5''S,8'aS)-5''-(furan-3-yl)-7'-hydroxy-6'-methyl-2'',8'-dioxo-2',3',4',4'a-tetrahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-ylmethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@@]12[C@H](CCC[C@]11CO1)[C@@]1(C[C@H](OC1=O)C1=COC=C1)C(C)=C(O)C2=O |
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InChI Identifier | InChI=1S/C22H24O8/c1-12-17(24)18(25)22(11-28-13(2)23)16(4-3-6-20(22)10-29-20)21(12)8-15(30-19(21)26)14-5-7-27-9-14/h5,7,9,15-16,24H,3-4,6,8,10-11H2,1-2H3/t15-,16+,20-,21+,22-/m0/s1 |
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InChI Key | YDZIRCARTNHGTH-ZEIJQVPMSA-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Tetrahydrofuran
- Furan
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Enol
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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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