Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:29:51 UTC |
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Updated at | 2022-09-12 15:29:51 UTC |
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NP-MRD ID | NP0330293 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-14-ol |
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Description | 15-[1-(Dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-14-ol belongs to the class of organic compounds known as buxus alkaloids. These are alkaloids with a triterpenoid-steroid pregnane type structure with C-4 methyl groups, a 9beta,10beta-cycloartenol system, and a degraded C-20 side chain. Structurally, they are derivatives of either a 9beta,10beta-cyclo-4,4,14alpha-trimethyl-5alpha-pregnane or a 9(10->19)abeo 4,4,14alpha-trimethyl-5alpha-pregnane system. 15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-14-ol is found in Buxus natalensis. 15-[1-(Dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-14-ol is a very strong basic compound (based on its pKa). |
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Structure | CNC1CCC2=CC3=CCC4(C)C(C(C)N(C)C)C(O)CC4(C)C3CCC2C1(C)C InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H46N2O |
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Average Mass | 414.6780 Da |
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Monoisotopic Mass | 414.36101 Da |
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IUPAC Name | 15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-14-ol |
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Traditional Name | 15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-14-ol |
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CAS Registry Number | Not Available |
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SMILES | CNC1CCC2=CC3=CCC4(C)C(C(C)N(C)C)C(O)CC4(C)C3CCC2C1(C)C |
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InChI Identifier | InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3 |
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InChI Key | UFOMWAWIEKKLJS-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 buxus alkaloids. These are alkaloids with a triterpenoid-steroid pregnane type structure with C-4 methyl groups, a 9beta,10beta-cycloartenol system, and a degraded C-20 side chain. Structurally, they are derivatives of either a 9beta,10beta-cyclo-4,4,14alpha-trimethyl-5alpha-pregnane or a 9(10->19)abeo 4,4,14alpha-trimethyl-5alpha-pregnane system. |
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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 | Buxus alkaloids |
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Alternative Parents | |
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Substituents | - Abeo-9(10->19)-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
- Abeoabietane diterpenoid
- Diterpenoid
- Cyclic alcohol
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Secondary aliphatic amine
- Secondary amine
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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