| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 21:59:31 UTC |
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| Updated at | 2021-06-29 23:58:51 UTC |
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| NP-MRD ID | NP0030711 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline |
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| Provided By | JEOL Database |
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| Description | 1,1-Dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. 6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline is found in Aristolochia arcuata. 6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline was first documented in 2003 (Francisco, M. C., et al.). Based on a literature review very few articles have been published on 1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol. |
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| Structure | [H]OC1=C(O[H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])N([H])C2(C([H])([H])[H])C([H])([H])[H] InChI=1S/C11H15NO2/c1-11(2)8-6-10(14)9(13)5-7(8)3-4-12-11/h5-6,12-14H,3-4H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C11H15NO2 |
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| Average Mass | 193.2460 Da |
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| Monoisotopic Mass | 193.11028 Da |
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| IUPAC Name | 1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
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| Traditional Name | 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6,7-diol |
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| CAS Registry Number | Not Available |
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| SMILES | [H]OC1=C(O[H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])N([H])C2(C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C11H15NO2/c1-11(2)8-6-10(14)9(13)5-7(8)3-4-12-11/h5-6,12-14H,3-4H2,1-2H3 |
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| InChI Key | IBDAFHGSTAPEBA-UHFFFAOYSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Aristolochia arcuata | JEOL database | - Francisco, M. C., et al., Phytochemistry 62, 1265 (2003)
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Tetrahydroisoquinolines |
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| Sub Class | Not Available |
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| Direct Parent | Tetrahydroisoquinolines |
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| Alternative Parents | |
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| Substituents | - Tetrahydroisoquinoline
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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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