| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:33:47 UTC |
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| Updated at | 2022-09-12 14:33:47 UTC |
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| NP-MRD ID | NP0329809 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 16-methyl-4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadecan-5-yl}-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-triene |
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| Description | 16-Methyl-4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadecan-5-yl}-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-triene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 16-Methyl-4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadecan-5-yl}-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-triene is a very strong basic compound (based on its pKa). |
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| Structure | CC1CC2CC3NC(CCC3C3(C1)NCCCC23)C1=CN=C2CC3CC(C)CC4(NCCCC34)C2=C1 InChI=1S/C32H48N4/c1-19-12-22-15-30-26(31(16-19)24(22)5-3-9-34-31)7-8-28(36-30)23-13-27-29(33-18-23)14-21-11-20(2)17-32(27)25(21)6-4-10-35-32/h13,18-22,24-26,28,30,34-36H,3-12,14-17H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H48N4 |
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| Average Mass | 488.7640 Da |
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| Monoisotopic Mass | 488.38790 Da |
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| IUPAC Name | 16-methyl-4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadecan-5-yl}-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-triene |
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| Traditional Name | 16-methyl-4-{16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadecan-5-yl}-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-triene |
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| CAS Registry Number | Not Available |
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| SMILES | CC1CC2CC3NC(CCC3C3(C1)NCCCC23)C1=CN=C2CC3CC(C)CC4(NCCCC34)C2=C1 |
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| InChI Identifier | InChI=1S/C32H48N4/c1-19-12-22-15-30-26(31(16-19)24(22)5-3-9-34-31)7-8-28(36-30)23-13-27-29(33-18-23)14-21-11-20(2)17-32(27)25(21)6-4-10-35-32/h13,18-22,24-26,28,30,34-36H,3-12,14-17H2,1-2H3 |
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| InChI Key | IRZUNWKJFGYZDJ-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- 1,7-phenanthroline
- Quinolidine
- Alkaloid or derivatives
- Aralkylamine
- Pyridine
- Piperidine
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Amine
- Organonitrogen compound
- 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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