Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:42:48 UTC |
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Updated at | 2022-09-06 22:42:48 UTC |
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NP-MRD ID | NP0239180 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4s,4ar,5r,6s,8as)-3,4a,5-trimethyl-4-(2-methylpropoxy)-9-oxo-4h,5h,6h,7h,8h,8ah-naphtho[2,3-b]furan-6-yl 2-methylprop-2-enoate |
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Description | (4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylpropoxy)-9-oxo-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-6-yl 2-methylprop-2-enoate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review very few articles have been published on (4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylpropoxy)-9-oxo-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-6-yl 2-methylprop-2-enoate. |
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Structure | CC(C)CO[C@@H]1C2=C(OC=C2C)C(=O)[C@H]2CC[C@H](OC(=O)C(C)=C)[C@H](C)[C@@]12C InChI=1S/C23H32O5/c1-12(2)10-27-21-18-14(5)11-26-20(18)19(24)16-8-9-17(15(6)23(16,21)7)28-22(25)13(3)4/h11-12,15-17,21H,3,8-10H2,1-2,4-7H3/t15-,16+,17-,21+,23+/m0/s1 |
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Synonyms | Value | Source |
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(4S,4AR,5R,6S,8as)-3,4a,5-trimethyl-4-(2-methylpropoxy)-9-oxo-4H,4ah,5H,6H,7H,8H,8ah,9H-naphtho[2,3-b]furan-6-yl 2-methylprop-2-enoic acid | Generator |
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Chemical Formula | C23H32O5 |
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Average Mass | 388.5040 Da |
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Monoisotopic Mass | 388.22497 Da |
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IUPAC Name | (4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylpropoxy)-9-oxo-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-6-yl 2-methylprop-2-enoate |
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Traditional Name | (4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylpropoxy)-9-oxo-4H,5H,6H,7H,8H,8aH-naphtho[2,3-b]furan-6-yl 2-methylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CO[C@@H]1C2=C(OC=C2C)C(=O)[C@H]2CC[C@H](OC(=O)C(C)=C)[C@H](C)[C@@]12C |
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InChI Identifier | InChI=1S/C23H32O5/c1-12(2)10-27-21-18-14(5)11-26-20(18)19(24)16-8-9-17(15(6)23(16,21)7)28-22(25)13(3)4/h11-12,15-17,21H,3,8-10H2,1-2,4-7H3/t15-,16+,17-,21+,23+/m0/s1 |
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InChI Key | SRCJXKXKNAJRTJ-BISBRFNCSA-N |
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Experimental Spectra |
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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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
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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 | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Furoeremophilane sesquiterpenoid
- Naphthofuran
- Benzofuran
- Aryl alkyl ketone
- Aryl ketone
- Furan
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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