Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:33:41 UTC |
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Updated at | 2022-09-11 03:33:41 UTC |
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NP-MRD ID | NP0309168 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione |
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Description | Weddellianone B belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione. 4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione is found in Clusia panapanari. Based on a literature review very few articles have been published on Weddellianone B. |
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Structure | CC(C)=CCC(CC1(CC(CC=C(C)C)C(C)=C)C(=O)C(CC=C(C)C)C(=O)C(C(=O)C2=CC=CC=C2)C1=O)C(C)=C InChI=1S/C38H50O4/c1-24(2)16-19-30(27(7)8)22-38(23-31(28(9)10)20-17-25(3)4)36(41)32(21-18-26(5)6)35(40)33(37(38)42)34(39)29-14-12-11-13-15-29/h11-18,30-33H,7,9,19-23H2,1-6,8,10H3 |
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Synonyms | Not Available |
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Chemical Formula | C38H50O4 |
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Average Mass | 570.8140 Da |
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Monoisotopic Mass | 570.37091 Da |
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IUPAC Name | 4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione |
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Traditional Name | 4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC(CC1(CC(CC=C(C)C)C(C)=C)C(=O)C(CC=C(C)C)C(=O)C(C(=O)C2=CC=CC=C2)C1=O)C(C)=C |
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InChI Identifier | InChI=1S/C38H50O4/c1-24(2)16-19-30(27(7)8)22-38(23-31(28(9)10)20-17-25(3)4)36(41)32(21-18-26(5)6)35(40)33(37(38)42)34(39)29-14-12-11-13-15-29/h11-18,30-33H,7,9,19-23H2,1-6,8,10H3 |
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InChI Key | JOHZHMWCVNCICX-UHFFFAOYSA-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 benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Benzoylcyclohexane-1,3-diones |
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Alternative Parents | |
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Substituents | - Benzoylcyclohexane-1,3-dione
- Monoterpenoid
- Monocyclic monoterpenoid
- Aromatic monoterpenoid
- Aryl alkyl ketone
- Benzoyl
- 1,3-diketone
- Benzenoid
- 1,3-dicarbonyl compound
- Monocyclic benzene moiety
- Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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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