Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 10:37:31 UTC |
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Updated at | 2022-09-12 10:37:31 UTC |
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NP-MRD ID | NP0327755 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 22-methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosan-7-amine |
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Description | 22-Methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]Pentacosan-7-amine belongs to the class of organic compounds known as solanocapsine-type alkaloids. These are steroidal alkaloids with a structure that is characterized by a docosahydronaphth[2,1:4',5']Indene ring system fused to a pyrano[3,2-b]pyridine moiety. 22-methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosan-7-amine is found in Solanum pseudocapsicum. 22-Methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]Pentacosan-7-amine is a very strong basic compound (based on its pKa). |
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Structure | COC12CC(C)CNC1C(C)C1C(CC3C4CCC5CC(N)CCC5(C)C4CCC13C)O2 InChI=1S/C28H48N2O2/c1-16-14-28(31-5)25(30-15-16)17(2)24-23(32-28)13-22-20-7-6-18-12-19(29)8-10-26(18,3)21(20)9-11-27(22,24)4/h16-25,30H,6-15,29H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H48N2O2 |
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Average Mass | 444.7040 Da |
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Monoisotopic Mass | 444.37158 Da |
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IUPAC Name | 22-methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosan-7-amine |
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Traditional Name | 22-methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosan-7-amine |
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CAS Registry Number | Not Available |
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SMILES | COC12CC(C)CNC1C(C)C1C(CC3C4CCC5CC(N)CCC5(C)C4CCC13C)O2 |
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InChI Identifier | InChI=1S/C28H48N2O2/c1-16-14-28(31-5)25(30-15-16)17(2)24-23(32-28)13-22-20-7-6-18-12-19(29)8-10-26(18,3)21(20)9-11-27(22,24)4/h16-25,30H,6-15,29H2,1-5H3 |
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InChI Key | CZUMLLIFTGQZSZ-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 solanocapsine-type alkaloids. These are steroidal alkaloids with a structure that is characterized by a docosahydronaphth[2,1:4',5']Indene ring system fused to a pyrano[3,2-b]pyridine moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal alkaloids |
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Direct Parent | Solanocapsine-type alkaloids |
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Alternative Parents | |
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Substituents | - Solanocapsine skeleton
- Aminoglycoside core
- Azasteroid
- Alkaloid or derivatives
- Ketal
- Oxane
- Piperidine
- Acetal
- Secondary aliphatic amine
- Secondary amine
- Oxacycle
- Organoheterocyclic compound
- Azacycle
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Hydrocarbon derivative
- Primary amine
- Amine
- Organic nitrogen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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