Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 15:56:36 UTC |
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Updated at | 2022-09-06 15:56:37 UTC |
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NP-MRD ID | NP0234094 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,7ar)-1,6,6-trimethyl-4-(propan-2-ylidene)-2,5,7,7a-tetrahydro-1h-indene |
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Description | 2,4,5,6,7,7Abeta-Hexahydro-1beta,6,6-trimethyl-4-(1-methylethylidene)-1H-indene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,7ar)-1,6,6-trimethyl-4-(propan-2-ylidene)-2,5,7,7a-tetrahydro-1h-indene is found in Conocephalum conicum. Based on a literature review very few articles have been published on 2,4,5,6,7,7abeta-Hexahydro-1beta,6,6-trimethyl-4-(1-methylethylidene)-1H-indene. |
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Structure | C[C@H]1CC=C2[C@@H]1CC(C)(C)CC2=C(C)C InChI=1S/C15H24/c1-10(2)13-8-15(4,5)9-14-11(3)6-7-12(13)14/h7,11,14H,6,8-9H2,1-5H3/t11-,14+/m0/s1 |
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Synonyms | Value | Source |
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2,4,5,6,7,7Abeta-hexahydro-1b,6,6-trimethyl-4-(1-methylethylidene)-1H-indene | Generator | 2,4,5,6,7,7Abeta-hexahydro-1β,6,6-trimethyl-4-(1-methylethylidene)-1H-indene | Generator |
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Chemical Formula | C15H24 |
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Average Mass | 204.3570 Da |
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Monoisotopic Mass | 204.18780 Da |
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IUPAC Name | (1S,7aR)-1,6,6-trimethyl-4-(propan-2-ylidene)-2,4,5,6,7,7a-hexahydro-1H-indene |
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Traditional Name | (1S,7aR)-1,6,6-trimethyl-4-(propan-2-ylidene)-2,5,7,7a-tetrahydro-1H-indene |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CC=C2[C@@H]1CC(C)(C)CC2=C(C)C |
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InChI Identifier | InChI=1S/C15H24/c1-10(2)13-8-15(4,5)9-14-11(3)6-7-12(13)14/h7,11,14H,6,8-9H2,1-5H3/t11-,14+/m0/s1 |
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InChI Key | INOXZQPYSRQSRK-SMDDNHRTSA-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 | - Brasilane sesquiterpenoid
- Sesquiterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- 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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