| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:07:08 UTC |
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| Updated at | 2021-06-29 23:49:24 UTC |
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| NP-MRD ID | NP0024842 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | paralemnolin G |
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| Provided By | JEOL Database |
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| Description | paralemnolin G is found in Paralemnalia thyrsoides. paralemnolin G was first documented in 2007 (Huang, H.-C., et al.). Based on a literature review very few articles have been published on (1S,5S,6Z,8S,9S,12R)-6,8,9-trimethyl-4-oxo-13-oxatricyclo[6.5.0.0¹,¹²]Tridec-6-en-5-yl acetate. |
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| Structure | [H]\C1=C(C([H])([H])[H])\[C@]([H])(OC(=O)C([H])([H])[H])C(=O)C([H])([H])C([H])([H])[C@@]23O[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]13C([H])([H])[H] InChI=1S/C17H24O4/c1-10-9-16(4)11(2)5-6-14-17(16,21-14)8-7-13(19)15(10)20-12(3)18/h9,11,14-15H,5-8H2,1-4H3/b10-9-/t11-,14+,15-,16+,17+/m0/s1 |
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| Synonyms | | Value | Source |
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| (1S,5S,6Z,8S,9S,12R)-6,8,9-Trimethyl-4-oxo-13-oxatricyclo[6.5.0.0,]tridec-6-en-5-yl acetic acid | Generator |
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| Chemical Formula | C17H24O4 |
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| Average Mass | 292.3750 Da |
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| Monoisotopic Mass | 292.16746 Da |
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| IUPAC Name | (1S,5S,6Z,8S,9S,12R)-6,8,9-trimethyl-4-oxo-13-oxatricyclo[6.5.0.0^{1,12}]tridec-6-en-5-yl acetate |
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| Traditional Name | (1S,5S,6Z,8S,9S,12R)-6,8,9-trimethyl-4-oxo-13-oxatricyclo[6.5.0.0^{1,12}]tridec-6-en-5-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C1=C(C([H])([H])[H])\[C@]([H])(OC(=O)C([H])([H])[H])C(=O)C([H])([H])C([H])([H])[C@@]23O[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]13C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C17H24O4/c1-10-9-16(4)11(2)5-6-14-17(16,21-14)8-7-13(19)15(10)20-12(3)18/h9,11,14-15H,5-8H2,1-4H3/b10-9-/t11-,14+,15-,16+,17+/m0/s1 |
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| InChI Key | DHCPFKRPJNYDCL-YIDVNJCOSA-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 | | Species Name | Source | Reference |
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| Paralemnalia thyrsoides | JEOL database | - Huang, H.-C., et al, Chem. Pharm. Bull. 55, 876 (2007)
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| Chemical Taxonomy |
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| Classification | Not classified |
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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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