Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:40:22 UTC |
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Updated at | 2021-06-29 23:50:38 UTC |
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NP-MRD ID | NP0025591 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 13beta,14beta-epoxyabiet-7-en-19,6beta-olide |
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Provided By | JEOL Database |
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Description | (1R,2R,5S,7S,10R,13S,17R)-1,13-dimethyl-5-(propan-2-yl)-6,11-dioxapentacyclo[8.6.1.0²,⁸.0⁵,⁷.0¹³,¹⁷]Heptadec-8-en-12-one belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 13beta,14beta-epoxyabiet-7-en-19,6beta-olide is found in Jiniperus chinensis var. kaizuka. It was first documented in 2001 (Lee, C.-K., et al.). Based on a literature review very few articles have been published on (1R,2R,5S,7S,10R,13S,17R)-1,13-dimethyl-5-(propan-2-yl)-6,11-dioxapentacyclo[8.6.1.0²,⁸.0⁵,⁷.0¹³,¹⁷]Heptadec-8-en-12-one. |
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Structure | [H]C1=C2[C@]3([H])O[C@@]3(C([H])([H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C(=O)O[C@@]1([H])[C@]23[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H28O3/c1-11(2)20-9-6-13-12(16(20)23-20)10-14-15-18(13,3)7-5-8-19(15,4)17(21)22-14/h10-11,13-16H,5-9H2,1-4H3/t13-,14+,15+,16-,18+,19-,20-/m0/s1 |
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Synonyms | Value | Source |
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6b-Hydroxy-13b,14b-epoxyabieta-7-ene-19-Oate 19,6-lactone | Generator | 6b-Hydroxy-13b,14b-epoxyabieta-7-ene-19-Oic acid 19,6-lactone | Generator | 6beta-Hydroxy-13beta,14beta-epoxyabieta-7-ene-19-Oate 19,6-lactone | Generator | 6Β-hydroxy-13β,14β-epoxyabieta-7-ene-19-Oate 19,6-lactone | Generator | 6Β-hydroxy-13β,14β-epoxyabieta-7-ene-19-Oic acid 19,6-lactone | Generator |
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Chemical Formula | C20H28O3 |
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Average Mass | 316.4410 Da |
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Monoisotopic Mass | 316.20384 Da |
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IUPAC Name | (1R,2R,5S,7S,10R,13S,17R)-1,13-dimethyl-5-(propan-2-yl)-6,11-dioxapentacyclo[8.6.1.0^{2,8}.0^{5,7}.0^{13,17}]heptadec-8-en-12-one |
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Traditional Name | (1R,2R,5S,7S,10R,13S,17R)-5-isopropyl-1,13-dimethyl-6,11-dioxapentacyclo[8.6.1.0^{2,8}.0^{5,7}.0^{13,17}]heptadec-8-en-12-one |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=C2[C@]3([H])O[C@@]3(C([H])([H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C(=O)O[C@@]1([H])[C@]23[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C20H28O3/c1-11(2)20-9-6-13-12(16(20)23-20)10-14-15-18(13,3)7-5-8-19(15,4)17(21)22-14/h10-11,13-16H,5-9H2,1-4H3/t13-,14+,15+,16-,18+,19-,20-/m0/s1 |
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InChI Key | LCMPHUFXGRWSHE-LWZJPHJSSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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 | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | |
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Substituents | - Naphthofuran
- Oxepane
- Gamma butyrolactone
- Oxolane
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- 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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