Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 00:31:01 UTC |
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Updated at | 2022-09-06 00:31:01 UTC |
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NP-MRD ID | NP0222630 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-1-({5,6-dihydroxy-2-methyl-4,8,9-trioxocyclohexa[g]chromen-7-yl}methyl)pyrrolidine-2-carboxylic acid |
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Description | 7-(2Beta-Carboxypyrrolidine-1-ylmethyl)-2-methyl-5,6-dihydroxy-4H-naphtho[2,3-b]pyran-4,8,9-trione belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on 7-(2beta-Carboxypyrrolidine-1-ylmethyl)-2-methyl-5,6-dihydroxy-4H-naphtho[2,3-b]pyran-4,8,9-trione. |
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Structure | CC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=O)C(=O)C(CN1CCC[C@@H]1C(O)=O)=C3O InChI=1S/C20H17NO8/c1-8-5-12(22)15-13(29-8)6-9-14(19(15)26)16(23)10(18(25)17(9)24)7-21-4-2-3-11(21)20(27)28/h5-6,11,23,26H,2-4,7H2,1H3,(H,27,28)/t11-/m1/s1 |
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Synonyms | Value | Source |
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7-(2b-Carboxypyrrolidine-1-ylmethyl)-2-methyl-5,6-dihydroxy-4H-naphtho[2,3-b]pyran-4,8,9-trione | Generator | 7-(2Β-carboxypyrrolidine-1-ylmethyl)-2-methyl-5,6-dihydroxy-4H-naphtho[2,3-b]pyran-4,8,9-trione | Generator |
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Chemical Formula | C20H17NO8 |
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Average Mass | 399.3550 Da |
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Monoisotopic Mass | 399.09542 Da |
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IUPAC Name | (2R)-1-({5,6-dihydroxy-2-methyl-4,8,9-trioxo-4H,8H,9H-cyclohexa[g]chromen-7-yl}methyl)pyrrolidine-2-carboxylic acid |
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Traditional Name | (2R)-1-({5,6-dihydroxy-2-methyl-4,8,9-trioxocyclohexa[g]chromen-7-yl}methyl)pyrrolidine-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=O)C(=O)C(CN1CCC[C@@H]1C(O)=O)=C3O |
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InChI Identifier | InChI=1S/C20H17NO8/c1-8-5-12(22)15-13(29-8)6-9-14(19(15)26)16(23)10(18(25)17(9)24)7-21-4-2-3-11(21)20(27)28/h5-6,11,23,26H,2-4,7H2,1H3,(H,27,28)/t11-/m1/s1 |
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InChI Key | YUURVJILOKSTSE-LLVKDONJSA-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 naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Naphthopyranones |
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Direct Parent | Naphthopyranones |
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Alternative Parents | |
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Substituents | - Naphthopyranone
- Proline or derivatives
- Naphthoquinone
- 1-naphthol
- Chromone
- Naphthalene
- D-alpha-amino acid
- Alpha-amino acid
- 1-benzopyran
- Alpha-amino acid or derivatives
- Benzopyran
- Quinone
- Pyrrolidine carboxylic acid or derivatives
- Aryl ketone
- Pyrrolidine carboxylic acid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Pyranone
- Benzenoid
- N-alkylpyrrolidine
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Pyrrolidine
- Cyclic ketone
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid or derivatives
- Amino acid
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Enol
- Oxacycle
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Amine
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- 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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