Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 13:52:50 UTC |
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Updated at | 2022-09-06 13:52:50 UTC |
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NP-MRD ID | NP0232594 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,3s)-8-[(4r,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-9-hydroxy-1-methyl-5,10-dioxo-1h,3h,4h,4ah,10ah-naphtho[2,3-c]pyran-3-yl]acetic acid |
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Description | 2-[(1R,3S)-8-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-9-hydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid 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 2-[(1R,3S)-8-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-9-hydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid. |
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Structure | C[C@H]1OC(C[C@H]([C@@H]1O)N(C)C)C1=CC=C2C(=O)C3C[C@@H](CC(O)=O)O[C@H](C)C3C(=O)C2=C1O InChI=1S/C24H31NO8/c1-10-19-15(7-12(32-10)8-18(26)27)22(29)14-6-5-13(23(30)20(14)24(19)31)17-9-16(25(3)4)21(28)11(2)33-17/h5-6,10-12,15-17,19,21,28,30H,7-9H2,1-4H3,(H,26,27)/t10-,11-,12+,15?,16-,17?,19?,21-/m1/s1 |
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Synonyms | Value | Source |
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2-[(1R,3S)-8-[(4R,5S,6R)-4-(Dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-9-hydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetate | Generator |
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Chemical Formula | C24H31NO8 |
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Average Mass | 461.5110 Da |
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Monoisotopic Mass | 461.20497 Da |
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IUPAC Name | 2-[(1R,3S)-8-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-9-hydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid |
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Traditional Name | [(1R,3S)-8-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-9-hydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1OC(C[C@H]([C@@H]1O)N(C)C)C1=CC=C2C(=O)C3C[C@@H](CC(O)=O)O[C@H](C)C3C(=O)C2=C1O |
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InChI Identifier | InChI=1S/C24H31NO8/c1-10-19-15(7-12(32-10)8-18(26)27)22(29)14-6-5-13(23(30)20(14)24(19)31)17-9-16(25(3)4)21(28)11(2)33-17/h5-6,10-12,15-17,19,21,28,30H,7-9H2,1-4H3,(H,26,27)/t10-,11-,12+,15?,16-,17?,19?,21-/m1/s1 |
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InChI Key | IWJTYSKYCXOKFL-DJLPIXQZSA-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
- Naphthoquinone
- Tetralin
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- Aralkylamine
- Pyranone
- Benzenoid
- Pyran
- Oxane
- Vinylogous acid
- Amino acid
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Ketone
- Amino acid or derivatives
- 1,2-aminoalcohol
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Alcohol
- 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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