Record Information |
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Version | 2.0 |
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Created at | 2021-06-19 19:46:34 UTC |
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Updated at | 2021-06-29 23:53:56 UTC |
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NP-MRD ID | NP0027689 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Turraflorin F |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | Turraflorin F is found in Turraea floribunda and Turraea heterophylla. Turraflorin F was first documented in 2004 (McFarland, L., et al.). Based on a literature review very few articles have been published on methyl 2-[(1R,2S)-2-[(1R,5R,6R,7R,7aS)-6-(acetyloxy)-7-hydroxy-7a-methyl-4-methylidene-1-(2-oxo-2,5-dihydrofuran-3-yl)-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate. |
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Structure | [H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C2=C([H])C([H])([H])[C@@]([H])(C3=C([H])C([H])([H])OC3=O)[C@]12C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H] InChI=1S/C29H36O8/c1-15-18-8-9-19(17-11-13-36-26(17)34)29(18,6)25(33)24(37-16(2)30)23(15)28(5)12-10-21(31)27(3,4)20(28)14-22(32)35-7/h8,10-12,19-20,23-25,33H,1,9,13-14H2,2-7H3/t19-,20-,23+,24+,25-,28-,29+/m0/s1 |
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Synonyms | Value | Source |
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Methyl 2-[(1R,2S)-2-[(1R,5R,6R,7R,7as)-6-(acetyloxy)-7-hydroxy-7a-methyl-4-methylidene-1-(2-oxo-2,5-dihydrofuran-3-yl)-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetic acid | Generator |
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Chemical Formula | C29H36O8 |
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Average Mass | 512.5990 Da |
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Monoisotopic Mass | 512.24102 Da |
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IUPAC Name | methyl 2-[(1R,2S)-2-[(1R,5R,6R,7R,7aS)-6-(acetyloxy)-7-hydroxy-7a-methyl-4-methylidene-1-(2-oxo-2,5-dihydrofuran-3-yl)-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate |
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Traditional Name | methyl [(1R,2S)-2-[(1R,5R,6R,7R,7aS)-6-(acetyloxy)-7-hydroxy-7a-methyl-4-methylidene-1-(2-oxo-5H-furan-3-yl)-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C2=C([H])C([H])([H])[C@@]([H])(C3=C([H])C([H])([H])OC3=O)[C@]12C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C29H36O8/c1-15-18-8-9-19(17-11-13-36-26(17)34)29(18,6)25(33)24(37-16(2)30)23(15)28(5)12-10-21(31)27(3,4)20(28)14-22(32)35-7/h8,10-12,19-20,23-25,33H,1,9,13-14H2,2-7H3/t19-,20-,23+,24+,25-,28-,29+/m0/s1 |
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InChI Key | STNAPRSONZCDSL-HJUXBERBSA-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, 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, 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, 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, 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 |
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Predicted Spectra |
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| Not Available |
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Chemical Shift Submissions |
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| Not Available |
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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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Cyclohexenone
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Cyclic ketone
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Alcohol
- 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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