| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 07:42:38 UTC |
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| Updated at | 2022-09-05 07:42:38 UTC |
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| NP-MRD ID | NP0210053 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-1-ol |
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| Description | 12,12-Dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]Pentadeca-3(8),4,6-trien-1-ol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-1-ol is found in Chamaecyparis pisifera. Based on a literature review very few articles have been published on 12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]Pentadeca-3(8),4,6-trien-1-ol. |
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| Structure | CC(C)C1=CC=C2CC3(O)CCCC(C)(C)C3CCC2=C1 InChI=1S/C20H30O/c1-14(2)15-6-7-17-13-20(21)11-5-10-19(3,4)18(20)9-8-16(17)12-15/h6-7,12,14,18,21H,5,8-11,13H2,1-4H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H30O |
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| Average Mass | 286.4590 Da |
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| Monoisotopic Mass | 286.22967 Da |
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| IUPAC Name | 12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7-trien-1-ol |
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| Traditional Name | 6-isopropyl-12,12-dimethyltricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7-trien-1-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C1=CC=C2CC3(O)CCCC(C)(C)C3CCC2=C1 |
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| InChI Identifier | InChI=1S/C20H30O/c1-14(2)15-6-7-17-13-20(21)11-5-10-19(3,4)18(20)9-8-16(17)12-15/h6-7,12,14,18,21H,5,8-11,13H2,1-4H3 |
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| InChI Key | QBLMKBJKECLBOF-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Abeoabietane diterpenoid
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic 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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