Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:07:44 UTC |
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Updated at | 2022-09-11 03:07:44 UTC |
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NP-MRD ID | NP0308939 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,4r)-4,5-dimethyl-8-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3,4-dihydro-2h-1-benzopyran-2,7-diol |
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Description | (2R,4R)-4,5-dimethyl-8-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-2,7-diol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2r,4r)-4,5-dimethyl-8-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3,4-dihydro-2h-1-benzopyran-2,7-diol is found in Baorangia pseudocalopus. Based on a literature review very few articles have been published on (2R,4R)-4,5-dimethyl-8-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-2,7-diol. |
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Structure | C[C@@H]1C[C@H](O)OC2=C1C(C)=CC(O)=C2C\C=C(/C)CC\C=C(/C)CCC=C(C)C InChI=1S/C26H38O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-22-23(27)15-20(5)25-21(6)16-24(28)29-26(22)25/h9,11,13,15,21,24,27-28H,7-8,10,12,14,16H2,1-6H3/b18-11+,19-13+/t21-,24-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H38O3 |
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Average Mass | 398.5870 Da |
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Monoisotopic Mass | 398.28210 Da |
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IUPAC Name | (2R,4R)-4,5-dimethyl-8-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-2,7-diol |
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Traditional Name | (2R,4R)-4,5-dimethyl-8-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-2,7-diol |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@H](O)OC2=C1C(C)=CC(O)=C2C\C=C(/C)CC\C=C(/C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C26H38O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-22-23(27)15-20(5)25-21(6)16-24(28)29-26(22)25/h9,11,13,15,21,24,27-28H,7-8,10,12,14,16H2,1-6H3/b18-11+,19-13+/t21-,24-/m1/s1 |
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InChI Key | NZCMPRGHQCRWAR-GBOUUYTKSA-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 | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- 1-benzopyran
- Benzopyran
- Chromane
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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