| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 11:56:55 UTC |
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| Updated at | 2022-09-11 11:56:55 UTC |
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| NP-MRD ID | NP0314048 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium-8-olate |
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| Description | (1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-olate belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. (1r)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium-8-olate is found in Leontice leontopetalum. Based on a literature review very few articles have been published on (1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-olate. |
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| Structure | COC1=CC=C(C[C@@H]2C3=C(CC[N+]2(C)C)C=CC(OC)=C3[O-])C=C1 InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(24-4)20(22)19(15)17(21)13-14-5-8-16(23-3)9-6-14/h5-10,17H,11-13H2,1-4H3/t17-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1R)-7-Methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-olic acid | Generator |
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| Chemical Formula | C20H25NO3 |
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| Average Mass | 327.4240 Da |
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| Monoisotopic Mass | 327.18344 Da |
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| IUPAC Name | (1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-olate |
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| Traditional Name | (1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-olate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(C[C@@H]2C3=C(CC[N+]2(C)C)C=CC(OC)=C3[O-])C=C1 |
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| InChI Identifier | InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(24-4)20(22)19(15)17(21)13-14-5-8-16(23-3)9-6-14/h5-10,17H,11-13H2,1-4H3/t17-/m1/s1 |
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| InChI Key | BHQMCLZFWRUADA-QGZVFWFLSA-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 benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isoquinolines and derivatives |
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| Sub Class | Benzylisoquinolines |
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| Direct Parent | Benzylisoquinolines |
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| Alternative Parents | |
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| Substituents | - Benzylisoquinoline
- Tetrahydroisoquinoline
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Aralkylamine
- Phenoxide
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Azacycle
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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