Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 16:40:05 UTC |
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Updated at | 2022-09-06 16:40:06 UTC |
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NP-MRD ID | NP0234563 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n,n'-bis[(1s,2s,4ar,8as)-2-isopropyl-4a-methyl-8-methylidene-octahydronaphthalen-1-yl]carbamimidic acid |
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Description | Halichonadin A belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review very few articles have been published on Halichonadin A. |
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Structure | CC(C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2[C@H]1NC(O)=N[C@H]1[C@@H](CC[C@@]2(C)CCCC(=C)[C@H]12)C(C)C InChI=1S/C31H52N2O/c1-19(2)23-13-17-30(7)15-9-11-21(5)25(30)27(23)32-29(34)33-28-24(20(3)4)14-18-31(8)16-10-12-22(6)26(28)31/h19-20,23-28H,5-6,9-18H2,1-4,7-8H3,(H2,32,33,34)/t23-,24-,25+,26+,27-,28-,30+,31+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H52N2O |
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Average Mass | 468.7700 Da |
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Monoisotopic Mass | 468.40796 Da |
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IUPAC Name | N,N'-bis[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-yl]carbamimidic acid |
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Traditional Name | N,N'-bis[(1S,2S,4aR,8aS)-2-isopropyl-4a-methyl-8-methylidene-octahydronaphthalen-1-yl]carbamimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2[C@H]1NC(O)=N[C@H]1[C@@H](CC[C@@]2(C)CCCC(=C)[C@H]12)C(C)C |
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InChI Identifier | InChI=1S/C31H52N2O/c1-19(2)23-13-17-30(7)15-9-11-21(5)25(30)27(23)32-29(34)33-28-24(20(3)4)14-18-31(8)16-10-12-22(6)26(28)31/h19-20,23-28H,5-6,9-18H2,1-4,7-8H3,(H2,32,33,34)/t23-,24-,25+,26+,27-,28-,30+,31+/m0/s1 |
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InChI Key | GLGGFIQLLRHAHL-TUNVIMSOSA-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 eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Urea
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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