| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 21:10:31 UTC |
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| Updated at | 2022-09-03 21:10:31 UTC |
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| NP-MRD ID | NP0182471 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3as,5r,5as,9as,9br)-5,8-dimethyl-1-methylidene-2h,4h,5h,5ah,6h,7h,9ah-naphtho[2,1-b]furan-3a,9b-diol |
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| Description | 1-Methylene-5beta,8-dimethyl-1,2,3a,4,5,5abeta,6,7,9aalpha,9b-decahydronaphtho[2,1-b]furan-3aalpha,9balpha-diol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (3as,5r,5as,9as,9br)-5,8-dimethyl-1-methylidene-2h,4h,5h,5ah,6h,7h,9ah-naphtho[2,1-b]furan-3a,9b-diol is found in Strobilurus ohshimae. Based on a literature review very few articles have been published on 1-Methylene-5beta,8-dimethyl-1,2,3a,4,5,5abeta,6,7,9aalpha,9b-decahydronaphtho[2,1-b]furan-3aalpha,9balpha-diol. |
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| Structure | C[C@@H]1C[C@]2(O)OCC(=C)[C@]2(O)[C@@H]2C=C(C)CC[C@@H]12 InChI=1S/C15H22O3/c1-9-4-5-12-10(2)7-14(16)15(17,13(12)6-9)11(3)8-18-14/h6,10,12-13,16-17H,3-5,7-8H2,1-2H3/t10-,12+,13-,14+,15+/m1/s1 |
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| Synonyms | | Value | Source |
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| 1-Methylene-5b,8-dimethyl-1,2,3a,4,5,5abeta,6,7,9aalpha,9b-decahydronaphtho[2,1-b]furan-3aalpha,9balpha-diol | Generator | | 1-Methylene-5β,8-dimethyl-1,2,3a,4,5,5abeta,6,7,9aalpha,9b-decahydronaphtho[2,1-b]furan-3aalpha,9balpha-diol | Generator |
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| Chemical Formula | C15H22O3 |
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| Average Mass | 250.3380 Da |
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| Monoisotopic Mass | 250.15689 Da |
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| IUPAC Name | (3aS,5R,5aS,9aS,9bR)-5,8-dimethyl-1-methylidene-1H,2H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[2,1-b]furan-3a,9b-diol |
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| Traditional Name | (3aS,5R,5aS,9aS,9bR)-5,8-dimethyl-1-methylidene-2H,4H,5H,5aH,6H,7H,9aH-naphtho[2,1-b]furan-3a,9b-diol |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1C[C@]2(O)OCC(=C)[C@]2(O)[C@@H]2C=C(C)CC[C@@H]12 |
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| InChI Identifier | InChI=1S/C15H22O3/c1-9-4-5-12-10(2)7-14(16)15(17,13(12)6-9)11(3)8-18-14/h6,10,12-13,16-17H,3-5,7-8H2,1-2H3/t10-,12+,13-,14+,15+/m1/s1 |
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| InChI Key | ZIBXXBPQXJYXDF-HUGQBSPZSA-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 | - Sesquiterpenoid
- Cadinane sesquiterpenoid
- Naphthofuran
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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