| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 03:06:29 UTC |
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| Updated at | 2022-09-08 03:06:29 UTC |
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| NP-MRD ID | NP0260838 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (4as,8s,10s,10ar,10br)-10-hydroxy-4a,8,10b-trimethyl-2h,3h,8h,9h,10h,10ah-naphtho[2,1-b]pyran-1-one |
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| Description | (4AS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-1H,2H,3H,4aH,8H,9H,10H,10aH,10bH-naphtho[2,1-b]pyran-1-one belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-1H,2H,3H,4aH,8H,9H,10H,10aH,10bH-naphtho[2,1-b]pyran-1-one. |
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| Structure | C[C@H]1C[C@H](O)[C@@H]2C(C=C[C@]3(C)OCCC(=O)[C@]23C)=C1 InChI=1S/C16H22O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,8,10,12,14,17H,5,7,9H2,1-3H3/t10-,12+,14+,15+,16-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H22O3 |
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| Average Mass | 262.3490 Da |
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| Monoisotopic Mass | 262.15689 Da |
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| IUPAC Name | (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-1H,2H,3H,4aH,8H,9H,10H,10aH,10bH-naphtho[2,1-b]pyran-1-one |
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| Traditional Name | (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2H,3H,8H,9H,10H,10aH-naphtho[2,1-b]pyran-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1C[C@H](O)[C@@H]2C(C=C[C@]3(C)OCCC(=O)[C@]23C)=C1 |
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| InChI Identifier | InChI=1S/C16H22O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,8,10,12,14,17H,5,7,9H2,1-3H3/t10-,12+,14+,15+,16-/m1/s1 |
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| InChI Key | SXHZNZFKZCCMFJ-FSQOXLJWSA-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 naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthopyrans |
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| Sub Class | Naphthopyranones |
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| Direct Parent | Naphthopyranones |
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| Alternative Parents | |
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| Substituents | - Naphthopyranone
- Naphthalene
- Pyran
- Oxane
- Secondary alcohol
- Ketone
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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