Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 11:28:42 UTC |
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Updated at | 2022-09-12 11:28:43 UTC |
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NP-MRD ID | NP0328213 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,13s,16r,18r)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0¹,¹⁰.0³,⁸.0¹²,¹⁶]octadeca-3,5,7,10-tetraene-18-carbaldehyde |
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Description | (1S,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0¹,¹⁰.0³,⁸.0¹²,¹⁶]Octadeca-3,5,7,10-tetraene-18-carbaldehyde belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. (1s,13s,16r,18r)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0¹,¹⁰.0³,⁸.0¹²,¹⁶]octadeca-3,5,7,10-tetraene-18-carbaldehyde is found in Stereospermum colais and Stereospermum kunthianum. Based on a literature review very few articles have been published on (1S,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0¹,¹⁰.0³,⁸.0¹²,¹⁶]Octadeca-3,5,7,10-tetraene-18-carbaldehyde. |
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Structure | C[C@@]12CC[C@H]3C1C=C1C(=O)C4=CC=CC=C4C(=O)[C@]1(O2)[C@]3(C)C=O InChI=1S/C20H18O4/c1-18(10-21)13-7-8-19(2)14(13)9-15-16(22)11-5-3-4-6-12(11)17(23)20(15,18)24-19/h3-6,9-10,13-14H,7-8H2,1-2H3/t13-,14?,18+,19+,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H18O4 |
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Average Mass | 322.3600 Da |
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Monoisotopic Mass | 322.12051 Da |
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IUPAC Name | (1S,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0^{1,10}.0^{3,8}.0^{12,16}]octadeca-3,5,7,10-tetraene-18-carbaldehyde |
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Traditional Name | (1S,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0^{1,10}.0^{3,8}.0^{12,16}]octadeca-3,5,7,10-tetraene-18-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]12CC[C@H]3C1C=C1C(=O)C4=CC=CC=C4C(=O)[C@]1(O2)[C@]3(C)C=O |
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InChI Identifier | InChI=1S/C20H18O4/c1-18(10-21)13-7-8-19(2)14(13)9-15-16(22)11-5-3-4-6-12(11)17(23)20(15,18)24-19/h3-6,9-10,13-14H,7-8H2,1-2H3/t13-,14?,18+,19+,20-/m0/s1 |
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InChI Key | NSNGIRMJTMEZBF-SFKJTXLISA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Anthraquinones |
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Alternative Parents | |
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Substituents | - Anthraquinone
- 9,10-anthraquinone
- Naphthopyranone
- Naphthopyran
- Tetralin
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- Quinone
- Pyranone
- Oxepane
- Pyran
- Oxane
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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