Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:27:50 UTC |
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Updated at | 2022-09-06 22:27:50 UTC |
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NP-MRD ID | NP0238970 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4s,7s,10r,11r)-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol |
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Description | (4S,7S,10R,11R)-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]Hexadeca-1(15),5,13(16)-triene-7,10,11-triol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. (4s,7s,10r,11r)-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol is found in Chrozophora oblongifolia. Based on a literature review very few articles have been published on (4S,7S,10R,11R)-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]Hexadeca-1(15),5,13(16)-triene-7,10,11-triol. |
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Structure | CC(C)[C@@H]1CCC2=COC(C[C@@](C)(O)[C@H](O)CC[C@](C)(O)C=C1)=C2 InChI=1S/C20H32O4/c1-14(2)16-6-5-15-11-17(24-13-15)12-20(4,23)18(21)8-10-19(3,22)9-7-16/h7,9,11,13-14,16,18,21-23H,5-6,8,10,12H2,1-4H3/t16-,18-,19-,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O4 |
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Average Mass | 336.4720 Da |
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Monoisotopic Mass | 336.23006 Da |
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IUPAC Name | (4S,7S,10R,11R)-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol |
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Traditional Name | (4S,7S,10R,11R)-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1CCC2=COC(C[C@@](C)(O)[C@H](O)CC[C@](C)(O)C=C1)=C2 |
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InChI Identifier | InChI=1S/C20H32O4/c1-14(2)16-6-5-15-11-17(24-13-15)12-20(4,23)18(21)8-10-19(3,22)9-7-16/h7,9,11,13-14,16,18,21-23H,5-6,8,10,12H2,1-4H3/t16-,18-,19-,20-/m1/s1 |
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InChI Key | HJQCZCWDLYWBEP-VBSBHUPXSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Tertiary alcohol
- Furan
- Secondary alcohol
- Oxacycle
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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