Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 08:24:49 UTC |
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Updated at | 2022-09-10 08:24:49 UTC |
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NP-MRD ID | NP0297767 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4a,8,8-trimethyl-1h,1ah,4h,5h,6h,7h-cyclopropa[e]naphthalen-2-yl}methanol |
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Description | {1B,5,5-trimethyl-H,1H,1bH,2H,3H,4H,5H,5bH-cyclopropa[e]naphthalen--yl}methanol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. {4a,8,8-trimethyl-1h,1ah,4h,5h,6h,7h-cyclopropa[e]naphthalen-2-yl}methanol is found in Juniperus chinensis and Thujopsis dolabrata. {1B,5,5-trimethyl-H,1H,1bH,2H,3H,4H,5H,5bH-cyclopropa[e]naphthalen--yl}methanol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1(C)CCCC2(C)CC=C(CO)C3CC123 InChI=1S/C15H24O/c1-13(2)6-4-7-14(3)8-5-11(10-16)12-9-15(12,13)14/h5,12,16H,4,6-10H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O |
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Average Mass | 220.3560 Da |
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Monoisotopic Mass | 220.18272 Da |
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IUPAC Name | {1b,5,5-trimethyl-H,1H,1bH,2H,3H,4H,5H,5bH-cyclopropa[e]naphthalen--yl}methanol |
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Traditional Name | {1b,5,5-trimethyl-H,1H,2H,3H,4H,5bH-cyclopropa[e]naphthalen--yl}methanol |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CCCC2(C)CC=C(CO)C3CC123 |
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InChI Identifier | InChI=1S/C15H24O/c1-13(2)6-4-7-14(3)8-5-11(10-16)12-9-15(12,13)14/h5,12,16H,4,6-10H2,1-3H3 |
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InChI Key | RIGGCOJUFQBLRZ-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 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 | - Thujopsane sesquiterpenoid
- Sesquiterpenoid
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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