Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 12:53:08 UTC |
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Updated at | 2022-09-03 12:53:08 UTC |
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NP-MRD ID | NP0175421 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-hydroxy-2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5,6-dimethylmorpholin-3-yl}acetic acid |
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Description | 2-{6-Hydroxy-2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5,6-dimethylmorpholin-3-yl}acetic acid belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Based on a literature review very few articles have been published on 2-{6-hydroxy-2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5,6-dimethylmorpholin-3-yl}acetic acid. |
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Structure | CC(C)CC(N=C(O)C(O)C1OC(C)(O)C(C)NC1CC(O)=O)C1CC2=CC=CC(O)=C2C(=O)O1 InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)20(30)21-15(10-18(28)29)25-12(3)24(4,33)35-21/h5-7,11-12,14-15,17,20-21,25,27,30,33H,8-10H2,1-4H3,(H,26,31)(H,28,29) |
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Synonyms | Value | Source |
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2-{6-hydroxy-2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5,6-dimethylmorpholin-3-yl}acetate | Generator |
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Chemical Formula | C24H34N2O9 |
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Average Mass | 494.5410 Da |
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Monoisotopic Mass | 494.22643 Da |
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IUPAC Name | 2-{6-hydroxy-2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5,6-dimethylmorpholin-3-yl}acetic acid |
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Traditional Name | {6-hydroxy-2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5,6-dimethylmorpholin-3-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(N=C(O)C(O)C1OC(C)(O)C(C)NC1CC(O)=O)C1CC2=CC=CC(O)=C2C(=O)O1 |
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InChI Identifier | InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)20(30)21-15(10-18(28)29)25-12(3)24(4,33)35-21/h5-7,11-12,14-15,17,20-21,25,27,30,33H,8-10H2,1-4H3,(H,26,31)(H,28,29) |
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InChI Key | AGFNOCSXEIUTSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 2-benzopyrans |
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Direct Parent | 2-benzopyrans |
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Alternative Parents | |
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Substituents | - 2-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Morpholine
- Oxazinane
- Benzenoid
- 1,3-aminoalcohol
- Vinylogous acid
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Secondary alcohol
- Secondary carboxylic acid amide
- Amino acid
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Secondary amine
- Carboxylic acid
- Secondary aliphatic amine
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Organic oxide
- Carbonyl group
- Alcohol
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen 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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