| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 10:22:52 UTC |
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| Updated at | 2022-09-05 10:22:52 UTC |
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| NP-MRD ID | NP0211907 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4-hydroxy-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid |
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| Description | 4-Hydroxy-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids. Based on a literature review very few articles have been published on 4-hydroxy-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid. |
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| Structure | CN1CC(O)(C=C2C1CC1=CNC3=CC=CC2=C13)C(O)=N InChI=1S/C16H17N3O2/c1-19-8-16(21,15(17)20)6-11-10-3-2-4-12-14(10)9(7-18-12)5-13(11)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20) |
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| Synonyms | | Value | Source |
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| 4-Hydroxy-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate | Generator |
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| Chemical Formula | C16H17N3O2 |
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| Average Mass | 283.3310 Da |
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| Monoisotopic Mass | 283.13208 Da |
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| IUPAC Name | 4-hydroxy-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid |
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| Traditional Name | 4-hydroxy-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CN1CC(O)(C=C2C1CC1=CNC3=CC=CC2=C13)C(O)=N |
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| InChI Identifier | InChI=1S/C16H17N3O2/c1-19-8-16(21,15(17)20)6-11-10-3-2-4-12-14(10)9(7-18-12)5-13(11)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20) |
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| InChI Key | BOGYWTWEAMJNRX-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Ergoline and derivatives |
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| Sub Class | Lysergic acids and derivatives |
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| Direct Parent | Lysergamides |
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| Alternative Parents | |
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| Substituents | - Lysergic acid amide
- Indoloquinoline
- Benzoquinoline
- Pyrroloquinoline
- Quinoline
- 3-alkylindole
- Indole
- Indole or derivatives
- Isoindole or derivatives
- Aralkylamine
- Benzenoid
- Tertiary alcohol
- Heteroaromatic compound
- Pyrrole
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organoheterocyclic compound
- Carboximidic acid
- Carboximidic acid derivative
- Organic oxygen compound
- Amine
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen 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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