| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-12 01:43:30 UTC |
|---|
| Updated at | 2022-09-12 01:43:31 UTC |
|---|
| NP-MRD ID | NP0322764 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1as,2r,3as,7r,7as,7br)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-octahydronaphtho[1,2-b]oxiren-2-ol |
|---|
| Description | (1AS,2R,3aS,7R,7aS,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-decahydronaphtho[1,2-b]oxiren-2-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1as,2r,3as,7r,7as,7br)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-octahydronaphtho[1,2-b]oxiren-2-ol is found in Periconia byssoides. Based on a literature review very few articles have been published on (1aS,2R,3aS,7R,7aS,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-decahydronaphtho[1,2-b]oxiren-2-ol. |
|---|
| Structure | C[C@@H]1CCC[C@H]2C[C@@H](O)[C@@]3(O[C@@H]3[C@@]12C)C(=C)CO InChI=1S/C15H24O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h9,11-13,16-17H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C15H24O3 |
|---|
| Average Mass | 252.3540 Da |
|---|
| Monoisotopic Mass | 252.17254 Da |
|---|
| IUPAC Name | (1aR,1bS,2R,5aS,7R,7aS)-7a-(3-hydroxyprop-1-en-2-yl)-1b,2-dimethyl-decahydronaphtho[1,2-b]oxiren-7-ol |
|---|
| Traditional Name | (1aR,1bS,2R,5aS,7R,7aS)-7a-(3-hydroxyprop-1-en-2-yl)-1b,2-dimethyl-octahydronaphtho[1,2-b]oxiren-7-ol |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C[C@@H]1CCC[C@H]2C[C@@H](O)[C@@]3(O[C@@H]3[C@@]12C)C(=C)CO |
|---|
| InChI Identifier | InChI=1S/C15H24O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h9,11-13,16-17H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+/m1/s1 |
|---|
| InChI Key | OPHJMMZAXAYHDF-NPEPDHPWSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Sesquiterpenoids |
|---|
| Direct Parent | Sesquiterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Sesquiterpenoid
- Oxepane
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|