| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 05:05:41 UTC |
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| Updated at | 2022-09-11 05:05:41 UTC |
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| NP-MRD ID | NP0310068 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,9s)-5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one |
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| Description | 8-Hydroxy-2,3,4,5-tetrahydro-1alpha,4alpha-methanopyrido[1,2-a][1,4]diazepine-7(1H)-one belongs to the class of organic compounds known as pyridodiazepines. These are heterocyclic compounds containing a pyridine fused to a diazepine ring. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. (1s,9s)-5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one is found in Laburnum anagyroides. Based on a literature review very few articles have been published on 8-Hydroxy-2,3,4,5-tetrahydro-1alpha,4alpha-methanopyrido[1,2-a][1,4]diazepine-7(1H)-one. |
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| Structure | OC1=CC=C2[C@@H]3C[C@@H](CN3)CN2C1=O InChI=1S/C10H12N2O2/c13-9-2-1-8-7-3-6(4-11-7)5-12(8)10(9)14/h1-2,6-7,11,13H,3-5H2/t6-,7-/m0/s1 |
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| Synonyms | | Value | Source |
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| 8-Hydroxy-2,3,4,5-tetrahydro-1a,4a-methanopyrido[1,2-a][1,4]diazepine-7(1H)-one | Generator | | 8-Hydroxy-2,3,4,5-tetrahydro-1α,4α-methanopyrido[1,2-a][1,4]diazepine-7(1H)-one | Generator |
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| Chemical Formula | C10H12N2O2 |
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| Average Mass | 192.2180 Da |
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| Monoisotopic Mass | 192.08988 Da |
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| IUPAC Name | (1S,9S)-5-hydroxy-7,11-diazatricyclo[7.2.1.0^{2,7}]dodeca-2,4-dien-6-one |
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| Traditional Name | (1S,9S)-5-hydroxy-7,11-diazatricyclo[7.2.1.0^{2,7}]dodeca-2,4-dien-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | OC1=CC=C2[C@@H]3C[C@@H](CN3)CN2C1=O |
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| InChI Identifier | InChI=1S/C10H12N2O2/c13-9-2-1-8-7-3-6(4-11-7)5-12(8)10(9)14/h1-2,6-7,11,13H,3-5H2/t6-,7-/m0/s1 |
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| InChI Key | AFTDVOKQJZAVLI-BQBZGAKWSA-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 pyridodiazepines. These are heterocyclic compounds containing a pyridine fused to a diazepine ring. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridodiazepines |
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| Sub Class | Not Available |
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| Direct Parent | Pyridodiazepines |
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| Alternative Parents | |
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| Substituents | - Pyrido-para-diazepine
- Pyridinone
- Hydroxypyridine
- Aralkylamine
- Pyridine
- Pyrrolidine
- Heteroaromatic compound
- Lactam
- Secondary amine
- Secondary aliphatic amine
- Azacycle
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen 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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