| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:20:11 UTC |
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| Updated at | 2021-06-29 23:49:53 UTC |
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| NP-MRD ID | NP0025142 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | trans-dimer C |
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| Provided By | JEOL Database |
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| Description | (4R)-1-Methyl-4-[1-methyl-2-[(1S,6S)-3,6-dimethyl-6-[(1E,3E)-4-[(1R)-4-methyl-3-cyclohexenyl]-1,3-pentadienyl]-2-cyclohexenyl]ethenyl]-1-cyclohexene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. trans-dimer C is found in Axinyssa variabilis and Lipastrotethya ana. trans-dimer C was first documented in 2007 (Mao, S.-C., et al.). Based on a literature review very few articles have been published on (4R)-1-Methyl-4-[1-methyl-2-[(1S,6S)-3,6-dimethyl-6-[(1E,3E)-4-[(1R)-4-methyl-3-cyclohexenyl]-1,3-pentadienyl]-2-cyclohexenyl]ethenyl]-1-cyclohexene. |
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| Structure | [H]\C(\C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H])=C(\[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[C@@]1([H])C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H] InChI=1S/C30H44/c1-22-9-13-27(14-10-22)25(4)8-7-18-30(6)19-17-24(3)20-29(30)21-26(5)28-15-11-23(2)12-16-28/h7-9,11,18,20-21,27-29H,10,12-17,19H2,1-6H3/b18-7+,25-8+,26-21+/t27-,28-,29-,30+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H44 |
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| Average Mass | 404.6820 Da |
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| Monoisotopic Mass | 404.34430 Da |
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| IUPAC Name | (3S,4S)-1,4-dimethyl-4-[(1E,3E)-4-[(1R)-4-methylcyclohex-3-en-1-yl]penta-1,3-dien-1-yl]-3-[(1E)-2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-1-en-1-yl]cyclohex-1-ene |
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| Traditional Name | (3S,4S)-1,4-dimethyl-4-[(1E,3E)-4-[(1R)-4-methylcyclohex-3-en-1-yl]penta-1,3-dien-1-yl]-3-[(1E)-2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-1-en-1-yl]cyclohex-1-ene |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(\C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H])=C(\[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[C@@]1([H])C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C30H44/c1-22-9-13-27(14-10-22)25(4)8-7-18-30(6)19-17-24(3)20-29(30)21-26(5)28-15-11-23(2)12-16-28/h7-9,11,18,20-21,27-29H,10,12-17,19H2,1-6H3/b18-7+,25-8+,26-21+/t27-,28-,29-,30+/m0/s1 |
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| InChI Key | GFNIWJNBRRFVIS-YJDKPHDYSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | 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, 100 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, chcl3, 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 | | Species Name | Source | Reference |
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| Axinyssa variabilis | JEOL database | - Mao, S.-C., et al, Tetrahedron 63, 11108 (2007)
| | Lipastrotethya ana | JEOL database | - Mao, S.-C., et al, Tetrahedron 63, 11108 (2007)
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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 | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Branched unsaturated hydrocarbon
- Cycloalkene
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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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