Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:19:39 UTC |
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Updated at | 2022-09-04 00:19:39 UTC |
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NP-MRD ID | NP0185035 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | ()-hyoscyamine |
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Description | ()-hyoscyamine is found in Agrobacterium rhizogenes, Anisodus luridus, Anisodus tanguticus, Anthocercis ilicifolia, Atropa belladonna, Brugmansia arborea, Brugmansia aurea, Brugmansia sanguinea, Brugmansia suaveolens, Brugmansia candida, Datura inoxia, Datura metel, Datura stramonium, Duboisia hopwoodii, Duboisia leichhardtii, Duboisia myoporoides, Hyoscyamus desertorum, Hyoscyamus muticus, Hyoscyamus niger, Hyoscyamus pusillus, Hyoscyamus reticulatus, Mandragora officinarum, Mandragora turcomanica, Sclerotinia minor, Scopolia carniolica, Scopolia japonica, Scopolia parviflora and Solandra grandiflora. |
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Structure | CN1C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 |
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Synonyms | Value | Source |
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Anaspaz | MeSH | Cytospaz | MeSH | Atropine sulfate, 3(S)-endo-isomer | MeSH | Hyoscyamine | MeSH | Hyoscyamine hydrobromide | MeSH | Hyoscyamine hydrochloride | MeSH | Atropine, 3(S)-endo-isomer | MeSH | Hyoscyamine sulfate | MeSH | Hyoscyamine sulfate anhydrous | MeSH |
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Chemical Formula | C17H23NO3 |
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Average Mass | 289.3694 Da |
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Monoisotopic Mass | 289.16779 Da |
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IUPAC Name | 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate |
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Traditional Name | ()-hyoscyamine |
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CAS Registry Number | Not Available |
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SMILES | CN1C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 |
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InChI Key | RKUNBYITZUJHSG-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Tropane alkaloids |
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Sub Class | Not Available |
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Direct Parent | Tropane alkaloids |
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Alternative Parents | |
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Substituents | - Tropane alkaloid
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Hydroxy acid
- Piperidine
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidine
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic nitrogen compound
- Primary 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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