Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 14:44:14 UTC |
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Updated at | 2022-04-28 14:44:14 UTC |
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NP-MRD ID | NP0069385 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Graciline |
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Description | (+)-Graciline belongs to the class of organic compounds known as gracilline-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds containing a 10b,4a-ethanoiminodibenzo[b,d]pyrane skeleton. (+)-Graciline is found in Galanthus gracilis. Based on a literature review very few articles have been published on (+)-Graciline. |
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Structure | CN1CC[C@]23C=CC=C[C@]12OCC1=CC2=C(OCO2)C=C31 InChI=1S/C17H17NO3/c1-18-7-6-16-4-2-3-5-17(16,18)21-10-12-8-14-15(9-13(12)16)20-11-19-14/h2-5,8-9H,6-7,10-11H2,1H3/t16-,17+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H17NO3 |
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Average Mass | 283.3270 Da |
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Monoisotopic Mass | 283.12084 Da |
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IUPAC Name | (1R,13R)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,14,16-pentaene |
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Traditional Name | (1R,13R)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,14,16-pentaene |
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CAS Registry Number | Not Available |
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SMILES | CN1CC[C@]23C=CC=C[C@]12OCC1=CC2=C(OCO2)C=C31 |
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InChI Identifier | InChI=1S/C17H17NO3/c1-18-7-6-16-4-2-3-5-17(16,18)21-10-12-8-14-15(9-13(12)16)20-11-19-14/h2-5,8-9H,6-7,10-11H2,1H3/t16-,17+/m0/s1 |
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InChI Key | RNJJBZZQIWQIAQ-DLBZAZTESA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 gracilline-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds containing a 10b,4a-ethanoiminodibenzo[b,d]pyrane skeleton. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Amaryllidaceae alkaloids |
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Sub Class | Gracilline-type amaryllidaceae alkaloids |
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Direct Parent | Gracilline-type amaryllidaceae alkaloids |
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Alternative Parents | |
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Substituents | - Gracilline-type amaryllidaceae alkaloid
- Benzopyran
- Isochromane
- 2-benzopyran
- Benzodioxole
- Indole or derivatives
- N-alkylpyrrolidine
- Benzenoid
- Pyrrolidine
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- 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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