Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:07:18 UTC |
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Updated at | 2022-09-04 00:07:18 UTC |
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NP-MRD ID | NP0184879 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-[(1s,2r,5s,7r,9s,12r,16r)-1,5,7,12-tetramethyl-11-oxo-6,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecan-5-yl]prop-2-enoic acid |
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Description | (2E)-3-[(1S,2R,5S,7R,9S,12R,16R)-1,5,7,12-tetramethyl-11-oxo-6,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadecan-5-yl]prop-2-enoic acid belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (2e)-3-[(1s,2r,5s,7r,9s,12r,16r)-1,5,7,12-tetramethyl-11-oxo-6,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecan-5-yl]prop-2-enoic acid is found in Salvia sahendica. Based on a literature review very few articles have been published on (2E)-3-[(1S,2R,5S,7R,9S,12R,16R)-1,5,7,12-tetramethyl-11-oxo-6,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadecan-5-yl]prop-2-enoic acid. |
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Structure | C[C@@]12CCC[C@@]3(C)[C@H]1[C@H](C[C@@]1(C)O[C@@](C)(CC[C@H]31)\C=C\C(O)=O)OC2=O InChI=1S/C21H30O5/c1-18(11-7-15(22)23)10-6-14-19(2)8-5-9-20(3)16(19)13(25-17(20)24)12-21(14,4)26-18/h7,11,13-14,16H,5-6,8-10,12H2,1-4H3,(H,22,23)/b11-7+/t13-,14+,16+,18-,19+,20+,21+/m0/s1 |
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Synonyms | Value | Source |
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(2E)-3-[(1S,2R,5S,7R,9S,12R,16R)-1,5,7,12-Tetramethyl-11-oxo-6,10-dioxatetracyclo[7.6.1.0,.0,]hexadecan-5-yl]prop-2-enoate | Generator |
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Chemical Formula | C21H30O5 |
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Average Mass | 362.4660 Da |
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Monoisotopic Mass | 362.20932 Da |
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IUPAC Name | (2E)-3-[(1S,2R,5S,7R,9S,12R,16R)-1,5,7,12-tetramethyl-11-oxo-6,10-dioxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-5-yl]prop-2-enoic acid |
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Traditional Name | (2E)-3-[(1S,2R,5S,7R,9S,12R,16R)-1,5,7,12-tetramethyl-11-oxo-6,10-dioxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-5-yl]prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]12CCC[C@@]3(C)[C@H]1[C@H](C[C@@]1(C)O[C@@](C)(CC[C@H]31)\C=C\C(O)=O)OC2=O |
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InChI Identifier | InChI=1S/C21H30O5/c1-18(11-7-15(22)23)10-6-14-19(2)8-5-9-20(3)16(19)13(25-17(20)24)12-21(14,4)26-18/h7,11,13-14,16H,5-6,8-10,12H2,1-4H3,(H,22,23)/b11-7+/t13-,14+,16+,18-,19+,20+,21+/m0/s1 |
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InChI Key | KBJSYEBTIXTTDP-OJCOZPHBSA-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Not Available |
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Direct Parent | Naphthopyrans |
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Alternative Parents | |
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Substituents | - Naphthopyran
- Naphthalene
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Pyran
- Oxolane
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Dialkyl ether
- Carboxylic acid
- Oxacycle
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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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