Record Information |
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Version | 2.0 |
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Created at | 2021-06-20 23:19:27 UTC |
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Updated at | 2021-06-30 00:15:54 UTC |
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NP-MRD ID | NP0041406 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | artanomadimer A |
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Provided By | JEOL Database |
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Description | (1'S,2'S,3R,3aR,4S,6'S,9'R,9aS,9bR,10'S,11'R)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0¹,¹⁰.0²,⁶]Pentadecan]-14'-en-4-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. artanomadimer A is found in Artemisia anomala. artanomadimer A was first documented in 2012 (Zan, K., et al.). Based on a literature review very few articles have been published on (1'S,2'S,3R,3aR,4S,6'S,9'R,9aS,9bR,10'S,11'R)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0¹,¹⁰.0²,⁶]Pentadecan]-14'-en-4-yl acetate. |
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Structure | [H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]2([H])[C@]23C(=C([H])[C@]([H])([C@]12[H])[C@]1(C(=O)O[C@]2([H])[C@@]4([H])C(=C([H])C(=O)C4=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C3([H])[H])C([H])([H])[H] InChI=1S/C32H36O8/c1-13-9-20(34)22-14(2)10-21(38-17(5)33)24-25(23(13)22)39-29(36)32(24)12-31-15(3)11-19(32)26(31)30(6,37)8-7-18-16(4)28(35)40-27(18)31/h9,11,18-19,21,23-27,37H,4,7-8,10,12H2,1-3,5-6H3/t18-,19+,21-,23-,24+,25+,26+,27-,30+,31+,32+/m0/s1 |
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Synonyms | Value | Source |
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(1's,2's,3R,3AR,4S,6's,9'r,9as,9BR,10's,11'r)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0,.0,]pentadecan]-14'-en-4-yl acetic acid | Generator |
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Chemical Formula | C32H36O8 |
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Average Mass | 548.6320 Da |
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Monoisotopic Mass | 548.24102 Da |
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IUPAC Name | (1'S,2'S,3R,3aR,4S,6'S,9'R,9aS,9bR,10'S,11'R)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{2,6}]pentadecan]-14'-en-4-yl acetate |
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Traditional Name | (1'S,2'S,3R,3aR,4S,6'S,9'R,9aS,9bR,10'S,11'R)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-4,5,9a,9b-tetrahydro-3aH-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{2,6}]pentadecan]-14'-en-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]2([H])[C@]23C(=C([H])[C@]([H])([C@]12[H])[C@]1(C(=O)O[C@]2([H])[C@@]4([H])C(=C([H])C(=O)C4=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C3([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C32H36O8/c1-13-9-20(34)22-14(2)10-21(38-17(5)33)24-25(23(13)22)39-29(36)32(24)12-31-15(3)11-19(32)26(31)30(6,37)8-7-18-16(4)28(35)40-27(18)31/h9,11,18-19,21,23-27,37H,4,7-8,10,12H2,1-3,5-6H3/t18-,19+,21-,23-,24+,25+,26+,27-,30+,31+,32+/m0/s1 |
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InChI Key | RREIJDAMXQPCFV-KCSOSUGMSA-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, 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, 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, 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, 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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Artemisia anomala | JEOL database | - Zan, K., et al, Tetrahedron 68, 5060 (2012)
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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
- Gamma butyrolactone
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Ketone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- 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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