Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:50:58 UTC |
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Updated at | 2022-09-04 17:50:59 UTC |
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NP-MRD ID | NP0199245 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,4s,7s)-6-{[(3r,4s,7r,12s)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2h-tetraphen-6-yl]sulfanyl}-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrotetraphene-1,12-dione |
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Description | (3R,4S,7S)-6-{[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-1,2,3,4,7,12-hexahydrotetraphen-6-yl]sulfanyl}-4,7-dihydroxy-8-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,12-dione belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Based on a literature review very few articles have been published on (3R,4S,7S)-6-{[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-1,2,3,4,7,12-hexahydrotetraphen-6-yl]sulfanyl}-4,7-dihydroxy-8-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,12-dione. |
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Structure | CO[C@@H]1C2=C(OC)C=CC=C2[C@H](O)C2=C1C(SC1=C3[C@@H](O)C4=C(C=CC=C4OC)C(=O)C3=C3C(=O)C[C@@H](C)[C@H](O)C3=C1)=CC1=C2C(=O)C[C@@H](C)[C@@H]1O InChI=1S/C41H38O10S/c1-16-12-22(42)28-20(36(16)44)14-26(32-34(28)38(46)18-8-6-10-24(49-3)30(18)40(32)48)52-27-15-21-29(23(43)13-17(2)37(21)45)35-33(27)41(51-5)31-19(39(35)47)9-7-11-25(31)50-4/h6-11,14-17,36-37,39-41,44-45,47-48H,12-13H2,1-5H3/t16-,17-,36+,37+,39+,40+,41-/m1/s1 |
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Synonyms | Value | Source |
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(3R,4S,7S)-6-{[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-1,2,3,4,7,12-hexahydrotetraphen-6-yl]sulphanyl}-4,7-dihydroxy-8-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,12-dione | Generator |
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Chemical Formula | C41H38O10S |
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Average Mass | 722.8100 Da |
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Monoisotopic Mass | 722.21857 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1C2=C(OC)C=CC=C2[C@H](O)C2=C1C(SC1=C3[C@@H](O)C4=C(C=CC=C4OC)C(=O)C3=C3C(=O)C[C@@H](C)[C@H](O)C3=C1)=CC1=C2C(=O)C[C@@H](C)[C@@H]1O |
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InChI Identifier | InChI=1S/C41H38O10S/c1-16-12-22(42)28-20(36(16)44)14-26(32-34(28)38(46)18-8-6-10-24(49-3)30(18)40(32)48)52-27-15-21-29(23(43)13-17(2)37(21)45)35-33(27)41(51-5)31-19(39(35)47)9-7-11-25(31)50-4/h6-11,14-17,36-37,39-41,44-45,47-48H,12-13H2,1-5H3/t16-,17-,36+,37+,39+,40+,41-/m1/s1 |
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InChI Key | VOUSKLWQDPZYQZ-SDOBDYEISA-N |
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Experimental Spectra |
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| Not Available | 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 |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Phenanthrols |
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Direct Parent | Phenanthrols |
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Alternative Parents | |
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Substituents | - Phenanthrol
- Anthracene
- Diarylthioether
- Tetralin
- Aryl thioether
- Aryl alkyl ketone
- Aryl ketone
- Thiophenol ether
- Anisole
- Alkyl aryl ether
- Secondary alcohol
- Ketone
- Sulfenyl compound
- Thioether
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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