| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 10:55:59 UTC |
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| Updated at | 2022-09-12 10:56:00 UTC |
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| NP-MRD ID | NP0327921 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,10s,12r,14s)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.1²,⁶.0¹,¹².0¹⁰,¹⁹]nonadeca-2,4,6(19)-trien-14-ol |
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| Description | (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.1²,⁶.0¹,¹².0¹⁰,¹⁹]Nonadeca-2(19),3,5-trien-14-ol 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. (1r,10s,12r,14s)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.1²,⁶.0¹,¹².0¹⁰,¹⁹]nonadeca-2,4,6(19)-trien-14-ol is found in Vellozia declinans. Based on a literature review very few articles have been published on (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.1²,⁶.0¹,¹².0¹⁰,¹⁹]Nonadeca-2(19),3,5-trien-14-ol. |
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| Structure | CC1=CC=C2C3=C1CCO[C@]31C[C@H]3C(C)(C)[C@@H](O)CC[C@]23CO1 InChI=1S/C20H26O3/c1-12-4-5-14-17-13(12)7-9-22-20(17)10-15-18(2,3)16(21)6-8-19(14,15)11-23-20/h4-5,15-16,21H,6-11H2,1-3H3/t15-,16-,19-,20-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H26O3 |
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| Average Mass | 314.4250 Da |
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| Monoisotopic Mass | 314.18819 Da |
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| IUPAC Name | (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.1^{2,6}.0^{1,12}.0^{10,19}]nonadeca-2,4,6(19)-trien-14-ol |
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| Traditional Name | (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.1^{2,6}.0^{1,12}.0^{10,19}]nonadeca-2,4,6(19)-trien-14-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=CC=C2C3=C1CCO[C@]31C[C@H]3C(C)(C)[C@@H](O)CC[C@]23CO1 |
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| InChI Identifier | InChI=1S/C20H26O3/c1-12-4-5-14-17-13(12)7-9-22-20(17)10-15-18(2,3)16(21)6-8-19(14,15)11-23-20/h4-5,15-16,21H,6-11H2,1-3H3/t15-,16-,19-,20-/m0/s1 |
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| InChI Key | IMWRMTMGOAEYPG-FVCZOJIISA-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
- Phenanthrene
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- Tetralin
- Ketal
- Benzenoid
- Oxane
- Pyran
- Cyclic alcohol
- Secondary alcohol
- Acetal
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen 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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