Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:28:42 UTC |
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Updated at | 2022-09-06 22:28:42 UTC |
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NP-MRD ID | NP0238982 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,4s,4as,8s,11e,12as)-4-bromo-8-isopropyl-1,4a-dimethyl-7-methylidene-3,4,5,6,8,9,10,12a-octahydro-2h-benzo[10]annulene-1,2-diol |
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Description | 10R-hydroxybromocorodienol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). (1s,2r,4s,4as,8s,11e,12as)-4-bromo-8-isopropyl-1,4a-dimethyl-7-methylidene-3,4,5,6,8,9,10,12a-octahydro-2h-benzo[10]annulene-1,2-diol is found in Sphaerococcus coronopifolius. Based on a literature review very few articles have been published on 10R-hydroxybromocorodienol. |
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Structure | CC(C)[C@@H]1CC\C=C\[C@@H]2[C@](C)(O)[C@H](O)C[C@H](Br)[C@@]2(C)CCC1=C InChI=1S/C20H33BrO2/c1-13(2)15-8-6-7-9-16-19(4,11-10-14(15)3)17(21)12-18(22)20(16,5)23/h7,9,13,15-18,22-23H,3,6,8,10-12H2,1-2,4-5H3/b9-7+/t15-,16-,17-,18+,19-,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H33BrO2 |
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Average Mass | 385.3860 Da |
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Monoisotopic Mass | 384.16639 Da |
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IUPAC Name | (1S,2R,4S,4aS,8S,12aS)-4-bromo-1,4a-dimethyl-7-methylidene-8-(propan-2-yl)-1,2,3,4,4a,5,6,7,8,9,10,12a-dodecahydrobenzo[10]annulene-1,2-diol |
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Traditional Name | (1S,2R,4S,4aS,8S,12aS)-4-bromo-8-isopropyl-1,4a-dimethyl-7-methylidene-3,4,5,6,8,9,10,12a-octahydro-2H-benzo[10]annulene-1,2-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1CC\C=C\[C@@H]2[C@](C)(O)[C@H](O)C[C@H](Br)[C@@]2(C)CCC1=C |
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InChI Identifier | InChI=1S/C20H33BrO2/c1-13(2)15-8-6-7-9-16-19(4,11-10-14(15)3)17(21)12-18(22)20(16,5)23/h7,9,13,15-18,22-23H,3,6,8,10-12H2,1-2,4-5H3/b9-7+/t15-,16-,17-,18+,19-,20-/m0/s1 |
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InChI Key | OSFHGDFNIHPDBE-WPLOQTPPSA-N |
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Experimental Spectra |
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| Not Available |
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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 tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
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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 | Alcohols and polyols |
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Direct Parent | Tertiary alcohols |
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Alternative Parents | |
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Substituents | - Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- 1,2-diol
- Hydrocarbon derivative
- Organobromide
- Organohalogen compound
- Alkyl halide
- Alkyl bromide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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