Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:22:15 UTC |
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Updated at | 2022-09-10 04:22:15 UTC |
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NP-MRD ID | NP0295416 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1⁵,¹⁹.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-1(19),13(20),15,17-tetraene-18-carboxylate |
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Description | Methyl 5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1⁵,¹⁹.0²,¹⁰.0³,⁸.0¹⁷,²⁰]Henicosa-1(19),13(20),15,17-tetraene-18-carboxylate belongs to the class of organic compounds known as cycloheptapyrans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a pyran. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. methyl 5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1⁵,¹⁹.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-1(19),13(20),15,17-tetraene-18-carboxylate is found in Daphniphyllum paxianum. Methyl 5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1⁵,¹⁹.0²,¹⁰.0³,⁸.0¹⁷,²⁰]Henicosa-1(19),13(20),15,17-tetraene-18-carboxylate is a very strong basic compound (based on its pKa). |
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Structure | COC(=O)C1=C2C=COC3=C2C2=C1C(=O)C1(O)CC4N(CC(CC3)C24C)CC1C InChI=1S/C23H25NO5/c1-11-9-24-10-12-4-5-14-16-13(6-7-29-14)17(21(26)28-3)18-19(16)22(12,2)15(24)8-23(11,27)20(18)25/h6-7,11-12,15,27H,4-5,8-10H2,1-3H3 |
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Synonyms | Value | Source |
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Methyl 5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1,.0,.0,.0,]henicosa-1(19),13(20),15,17-tetraene-18-carboxylic acid | Generator | Methyl 5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1⁵,¹⁹.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-1(19),13(20),15,17-tetraene-18-carboxylic acid | Generator |
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Chemical Formula | C23H25NO5 |
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Average Mass | 395.4550 Da |
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Monoisotopic Mass | 395.17327 Da |
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IUPAC Name | methyl 5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1⁵,¹⁹.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-1(19),13(20),15,17-tetraene-18-carboxylate |
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Traditional Name | methyl 5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1⁵,¹⁹.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-1(19),13(20),15,17-tetraene-18-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=C2C=COC3=C2C2=C1C(=O)C1(O)CC4N(CC(CC3)C24C)CC1C |
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InChI Identifier | InChI=1S/C23H25NO5/c1-11-9-24-10-12-4-5-14-16-13(6-7-29-14)17(21(26)28-3)18-19(16)22(12,2)15(24)8-23(11,27)20(18)25/h6-7,11-12,15,27H,4-5,8-10H2,1-3H3 |
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InChI Key | JHCADBPJWZOJRG-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cycloheptapyrans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a pyran. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Cycloheptapyrans |
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Sub Class | Not Available |
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Direct Parent | Cycloheptapyrans |
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Alternative Parents | |
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Substituents | - Cycloheptapyran
- Indolizidine
- Aryl alkyl ketone
- Aryl ketone
- Aralkylamine
- Piperidine
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary alcohol
- Heteroaromatic compound
- Methyl ester
- Amino acid or derivatives
- Carboxylic acid ester
- Ketone
- Tertiary amine
- Tertiary aliphatic amine
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- 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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