Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 01:59:11 UTC |
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Updated at | 2022-09-09 01:59:11 UTC |
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NP-MRD ID | NP0277370 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,4z,6s,7s,9s,13z)-6,7,12-trihydroxy-4,13-bis[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0²,⁷]tridec-11-ene-3,5,10-trione |
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Description | (1R,2R,4Z,6S,7S,9S,13Z)-6,7,12-trihydroxy-4-(1-hydroxyhexa-2,4-dien-1-ylidene)-13-[(4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0²,⁷]Tridec-11-ene-3,5,10-trione belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (1r,2r,4z,6s,7s,9s,13z)-6,7,12-trihydroxy-4,13-bis[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0²,⁷]tridec-11-ene-3,5,10-trione is found in Sarocladium strictum. Based on a literature review very few articles have been published on (1R,2R,4Z,6S,7S,9S,13Z)-6,7,12-trihydroxy-4-(1-hydroxyhexa-2,4-dien-1-ylidene)-13-[(4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0²,⁷]Tridec-11-ene-3,5,10-trione. |
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Structure | C\C=C\C=C\C(\O)=C1/[C@H]2[C@](C)(O[C@@]3(O)[C@@]2(C)C(=O)\C(=C(\O)/C=C/C=C/C)C(=O)[C@]3(C)O)C(=O)C(C)=C1O InChI=1S/C28H32O9/c1-7-9-11-13-16(29)18-20(31)15(3)22(32)26(5)21(18)25(4)23(33)19(17(30)14-12-10-8-2)24(34)27(6,35)28(25,36)37-26/h7-14,21,29-31,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+,19-17-/t21-,25-,26+,27+,28+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H32O9 |
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Average Mass | 512.5550 Da |
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Monoisotopic Mass | 512.20463 Da |
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IUPAC Name | (1R,2R,4Z,6S,7S,9S,13Z)-6,7,12-trihydroxy-4,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-11-ene-3,5,10-trione |
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Traditional Name | (1R,2R,4Z,6S,7S,9S,13Z)-6,7,12-trihydroxy-4,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-11-ene-3,5,10-trione |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\C=C\C(\O)=C1/[C@H]2[C@](C)(O[C@@]3(O)[C@@]2(C)C(=O)\C(=C(\O)/C=C/C=C/C)C(=O)[C@]3(C)O)C(=O)C(C)=C1O |
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InChI Identifier | InChI=1S/C28H32O9/c1-7-9-11-13-16(29)18-20(31)15(3)22(32)26(5)21(18)25(4)23(33)19(17(30)14-12-10-8-2)24(34)27(6,35)28(25,36)37-26/h7-14,21,29-31,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+,19-17-/t21-,25-,26+,27+,28+/m1/s1 |
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InChI Key | NWYGQCMFWAOARK-TZCGFCPBSA-N |
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Experimental Spectra |
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Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Acyloin
- Vinylogous acid
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Enol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- 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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