Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:45:50 UTC |
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Updated at | 2022-09-10 00:45:50 UTC |
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NP-MRD ID | NP0292980 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,7s)-7-amino-4-hydroxy-2-(2-hydroxy-3-methoxy-6-methylbenzoyl)-2-methyl-6,7-dihydro-5h-1,3-oxazocin-8-one |
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Description | (2S,7S)-7-amino-4-hydroxy-2-(2-hydroxy-3-methoxy-6-methylbenzoyl)-2-methyl-5,6,7,8-tetrahydro-2H-1,3-oxazocin-8-one belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. (2s,7s)-7-amino-4-hydroxy-2-(2-hydroxy-3-methoxy-6-methylbenzoyl)-2-methyl-6,7-dihydro-5h-1,3-oxazocin-8-one is found in Pseudobaeospora pyrifera. Based on a literature review very few articles have been published on (2S,7S)-7-amino-4-hydroxy-2-(2-hydroxy-3-methoxy-6-methylbenzoyl)-2-methyl-5,6,7,8-tetrahydro-2H-1,3-oxazocin-8-one. |
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Structure | COC1=CC=C(C)C(C(=O)[C@]2(C)OC(=O)[C@@H](N)CCC(O)=N2)=C1O InChI=1S/C16H20N2O6/c1-8-4-6-10(23-3)13(20)12(8)14(21)16(2)18-11(19)7-5-9(17)15(22)24-16/h4,6,9,20H,5,7,17H2,1-3H3,(H,18,19)/t9-,16-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H20N2O6 |
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Average Mass | 336.3440 Da |
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Monoisotopic Mass | 336.13214 Da |
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IUPAC Name | (2S,7S)-7-amino-4-hydroxy-2-(2-hydroxy-3-methoxy-6-methylbenzoyl)-2-methyl-5,6,7,8-tetrahydro-2H-1,3-oxazocin-8-one |
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Traditional Name | (2S,7S)-7-amino-4-hydroxy-2-(2-hydroxy-3-methoxy-6-methylbenzoyl)-2-methyl-6,7-dihydro-5H-1,3-oxazocin-8-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C)C(C(=O)[C@]2(C)OC(=O)[C@@H](N)CCC(O)=N2)=C1O |
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InChI Identifier | InChI=1S/C16H20N2O6/c1-8-4-6-10(23-3)13(20)12(8)14(21)16(2)18-11(19)7-5-9(17)15(22)24-16/h4,6,9,20H,5,7,17H2,1-3H3,(H,18,19)/t9-,16-/m0/s1 |
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InChI Key | SUPKVFVCJYCZRK-FVMDXXJSSA-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 alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acid esters |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Alpha-amino acid ester
- Methoxyphenol
- Phenylketone
- Phenoxy compound
- Methoxybenzene
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- M-cresol
- Benzoyl
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alpha-acyloxy ketone
- Toluene
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Cyclic carboximidic acid
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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