| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 16:42:41 UTC |
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| Updated at | 2022-09-05 16:42:41 UTC |
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| NP-MRD ID | NP0216660 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 13-(dimethoxymethyl)-8-oxa-15-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),2,4,6,12(16),13-hexaen-4-ol |
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| Description | 13-(Dimethoxymethyl)-8-oxa-15-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(15),2(7),3,5,12(16),13-hexaen-4-ol belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on 13-(dimethoxymethyl)-8-oxa-15-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(15),2(7),3,5,12(16),13-hexaen-4-ol. |
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| Structure | COC(OC)C1=CN=C2C3=C1CCC3OC1=CC=C(O)C=C21 InChI=1S/C17H17NO4/c1-20-17(21-2)12-8-18-16-11-7-9(19)3-5-13(11)22-14-6-4-10(12)15(14)16/h3,5,7-8,14,17,19H,4,6H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H17NO4 |
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| Average Mass | 299.3260 Da |
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| Monoisotopic Mass | 299.11576 Da |
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| IUPAC Name | 13-(dimethoxymethyl)-8-oxa-15-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,4,6,12(16),13-hexaen-4-ol |
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| Traditional Name | 13-(dimethoxymethyl)-8-oxa-15-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,4,6,12(16),13-hexaen-4-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC(OC)C1=CN=C2C3=C1CCC3OC1=CC=C(O)C=C21 |
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| InChI Identifier | InChI=1S/C17H17NO4/c1-20-17(21-2)12-8-18-16-11-7-9(19)3-5-13(11)22-14-6-4-10(12)15(14)16/h3,5,7-8,14,17,19H,4,6H2,1-2H3 |
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| InChI Key | SZPMTYUTLPPZMS-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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | 1-benzopyrans |
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| Alternative Parents | |
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| Substituents | - 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Oxacycle
- Azacycle
- Ether
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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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