Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 06:40:13 UTC |
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Updated at | 2022-09-12 06:40:13 UTC |
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NP-MRD ID | NP0325704 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s)-7-hydroxy-8-[3-hydroxy-2-(hydroxymethyl)benzoyl]-3-methyl-3,4-dihydro-2h-naphthalen-1-one |
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Description | Cangumycin E belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on Cangumycin E. |
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Structure | C[C@@H]1CC(=O)C2=C(C1)C=CC(O)=C2C(=O)C1=CC=CC(O)=C1CO InChI=1S/C19H18O5/c1-10-7-11-5-6-15(22)18(17(11)16(23)8-10)19(24)12-3-2-4-14(21)13(12)9-20/h2-6,10,20-22H,7-9H2,1H3/t10-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H18O5 |
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Average Mass | 326.3480 Da |
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Monoisotopic Mass | 326.11542 Da |
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IUPAC Name | (3S)-7-hydroxy-8-[3-hydroxy-2-(hydroxymethyl)benzoyl]-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one |
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Traditional Name | (3S)-7-hydroxy-8-[3-hydroxy-2-(hydroxymethyl)benzoyl]-3-methyl-3,4-dihydro-2H-naphthalen-1-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC(=O)C2=C(C1)C=CC(O)=C2C(=O)C1=CC=CC(O)=C1CO |
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InChI Identifier | InChI=1S/C19H18O5/c1-10-7-11-5-6-15(22)18(17(11)16(23)8-10)19(24)12-3-2-4-14(21)13(12)9-20/h2-6,10,20-22H,7-9H2,1H3/t10-/m0/s1 |
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InChI Key | VKQKDBFCGZFSCB-JTQLQIEISA-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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzophenones |
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Direct Parent | Benzophenones |
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Alternative Parents | |
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Substituents | - Benzophenone
- Aryl-phenylketone
- 1-naphthalenecarboxylic acid or derivatives
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- Benzyl alcohol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- 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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