| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 16:25:27 UTC |
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| Updated at | 2022-09-12 16:25:27 UTC |
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| NP-MRD ID | NP0330761 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (11r)-7-hydroxy-11-(prop-1-en-2-yl)-4,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),7-trien-5-one |
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| Description | (11R)-7-hydroxy-11-(prop-1-en-2-yl)-4,10-dioxatricyclo[7.3.0.0²,⁶]Dodeca-1,6,8-trien-5-one belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. (11r)-7-hydroxy-11-(prop-1-en-2-yl)-4,10-dioxatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),7-trien-5-one is found in Helichrysum platypterum. Based on a literature review very few articles have been published on (11R)-7-hydroxy-11-(prop-1-en-2-yl)-4,10-dioxatricyclo[7.3.0.0²,⁶]Dodeca-1,6,8-trien-5-one. |
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| Structure | CC(=C)[C@H]1CC2=C(O1)C=C(O)C1=C2COC1=O InChI=1S/C13H12O4/c1-6(2)10-3-7-8-5-16-13(15)12(8)9(14)4-11(7)17-10/h4,10,14H,1,3,5H2,2H3/t10-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C13H12O4 |
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| Average Mass | 232.2350 Da |
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| Monoisotopic Mass | 232.07356 Da |
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| IUPAC Name | (11R)-7-hydroxy-11-(prop-1-en-2-yl)-4,10-dioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-5-one |
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| Traditional Name | (11R)-7-hydroxy-11-(prop-1-en-2-yl)-4,10-dioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-5-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=C)[C@H]1CC2=C(O1)C=C(O)C1=C2COC1=O |
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| InChI Identifier | InChI=1S/C13H12O4/c1-6(2)10-3-7-8-5-16-13(15)12(8)9(14)4-11(7)17-10/h4,10,14H,1,3,5H2,2H3/t10-/m1/s1 |
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| InChI Key | SNIFRXDDBTXTHE-SNVBAGLBSA-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 phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isocoumarans |
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| Sub Class | Isobenzofuranones |
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| Direct Parent | Phthalides |
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| Alternative Parents | |
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| Substituents | - Phthalide
- Coumaran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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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