Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 20:03:33 UTC |
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Updated at | 2021-06-29 23:54:37 UTC |
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NP-MRD ID | NP0028071 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+ |
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Provided By | JEOL Database |
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Description | 1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+ is found in Tripterygium wilfordii. It was first documented in 2005 (Wang, X., et al.). Based on a literature review a significant number of articles have been published on 3-Furancarboxylic acid (3S,10R)-2,2,9beta-trimethyl-4alpha,5beta,7beta,8alpha-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3beta,9abeta-methano-1-benzoxepin-6beta-yl ester. |
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Structure | [H]O[C@]1([H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])OC([H])=C4[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H] InChI=1S/C30H38O16/c1-13(31)40-12-29-24(44-17(5)35)20(41-14(2)32)19-22(36)30(29,46-27(19,6)7)28(8,38)23(43-16(4)34)21(42-15(3)33)25(29)45-26(37)18-9-10-39-11-18/h9-11,19-25,36,38H,12H2,1-8H3/t19-,20+,21+,22-,23+,24-,25+,28+,29-,30+/m1/s1 |
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Synonyms | Value | Source |
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3-Furancarboxylate (3S,10R)-2,2,9b-trimethyl-4a,5b,7b,8a-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3b,9abeta-methano-1-benzoxepin-6b-yl ester | Generator | 3-Furancarboxylate (3S,10R)-2,2,9beta-trimethyl-4alpha,5beta,7beta,8alpha-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3beta,9abeta-methano-1-benzoxepin-6beta-yl ester | Generator | 3-Furancarboxylate (3S,10R)-2,2,9β-trimethyl-4α,5β,7β,8α-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3β,9abeta-methano-1-benzoxepin-6β-yl ester | Generator | 3-Furancarboxylic acid (3S,10R)-2,2,9b-trimethyl-4a,5b,7b,8a-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3b,9abeta-methano-1-benzoxepin-6b-yl ester | Generator | 3-Furancarboxylic acid (3S,10R)-2,2,9β-trimethyl-4α,5β,7β,8α-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3β,9abeta-methano-1-benzoxepin-6β-yl ester | Generator |
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Chemical Formula | C30H38O16 |
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Average Mass | 654.6180 Da |
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Monoisotopic Mass | 654.21599 Da |
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IUPAC Name | (1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl furan-3-carboxylate |
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Traditional Name | (1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl furan-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]1([H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])OC([H])=C4[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C30H38O16/c1-13(31)40-12-29-24(44-17(5)35)20(41-14(2)32)19-22(36)30(29,46-27(19,6)7)28(8,38)23(43-16(4)34)21(42-15(3)33)25(29)45-26(37)18-9-10-39-11-18/h9-11,19-25,36,38H,12H2,1-8H3/t19-,20+,21+,22-,23+,24-,25+,28+,29-,30+/m1/s1 |
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InChI Key | FELPYEJQNHFWHQ-ZSEVBWKXSA-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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Tripterygium wilfordii | JEOL database | - Wang, X., et al, Chem. Pharm. Bull. 53, 607 (2005)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six 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 | Hexacarboxylic acids and derivatives |
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Direct Parent | Hexacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Hexacarboxylic acid or derivatives
- Agarofuran
- Sesquiterpenoid
- Furoic acid ester
- Furoic acid or derivatives
- Furan-3-carboxylic acid ester
- Furan-3-carboxylic acid or derivatives
- Oxepane
- Cyclitol or derivatives
- Cyclic alcohol
- Furan
- Heteroaromatic compound
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Dialkyl ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Carbonyl group
- 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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