| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 14:12:27 UTC |
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| Updated at | 2022-09-08 14:12:27 UTC |
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| NP-MRD ID | NP0268925 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]sulfanylcarbonitrile |
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| Description | {[6-Methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]sulfanyl}carbonitrile is possibly neutral. |
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| Structure | CC(C)=CCCC(C)(SC#N)C1CCC(C)=CC1 InChI=1S/C16H25NS/c1-13(2)6-5-11-16(4,18-12-17)15-9-7-14(3)8-10-15/h6-7,15H,5,8-11H2,1-4H3 |
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| Synonyms | | Value | Source |
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| {[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]sulphanyl}carbonitrile | Generator |
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| Chemical Formula | C16H25NS |
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| Average Mass | 263.4400 Da |
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| Monoisotopic Mass | 263.17077 Da |
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| IUPAC Name | {[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]sulfanyl}carbonitrile |
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| Traditional Name | [6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]sulfanylcarbonitrile |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCCC(C)(SC#N)C1CCC(C)=CC1 |
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| InChI Identifier | InChI=1S/C16H25NS/c1-13(2)6-5-11-16(4,18-12-17)15-9-7-14(3)8-10-15/h6-7,15H,5,8-11H2,1-4H3 |
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| InChI Key | HVGZCCDETWAGDK-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 | Not Available |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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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