| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 21:57:51 UTC |
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| Updated at | 2022-04-28 21:57:51 UTC |
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| NP-MRD ID | NP0076772 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Laurendecumallene B |
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| Description | (2S,3aR,5R,7S,8R,9aR)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1S)-1-bromopropyl]-octahydro-2H-furo[3,2-b]oxocine-7,8-diol belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. (+)-Laurendecumallene B is found in Laurencia decumbens. Based on a literature review very few articles have been published on (2S,3aR,5R,7S,8R,9aR)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1S)-1-bromopropyl]-octahydro-2H-furo[3,2-b]oxocine-7,8-diol. |
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| Structure | CC[C@H](Br)[C@H]1C[C@H](O)[C@H](O)C[C@H]2O[C@@H](C[C@H]2O1)C=C=CBr InChI=1S/C15H22Br2O4/c1-2-10(17)13-7-11(18)12(19)8-15-14(21-13)6-9(20-15)4-3-5-16/h4-5,9-15,18-19H,2,6-8H2,1H3/t3?,9-,10+,11+,12-,13-,14-,15-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H22Br2O4 |
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| Average Mass | 426.1450 Da |
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| Monoisotopic Mass | 423.98848 Da |
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| IUPAC Name | (2S,3aR,5R,7S,8R,9aR)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1S)-1-bromopropyl]-octahydro-2H-furo[3,2-b]oxocine-7,8-diol |
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| Traditional Name | (2S,3aR,5R,7S,8R,9aR)-2-(3-bromopropa-1,2-dien-1-yl)-5-[(1S)-1-bromopropyl]-octahydro-2H-furo[3,2-b]oxocine-7,8-diol |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](Br)[C@H]1C[C@H](O)[C@H](O)C[C@H]2O[C@@H](C[C@H]2O1)C=C=CBr |
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| InChI Identifier | InChI=1S/C15H22Br2O4/c1-2-10(17)13-7-11(18)12(19)8-15-14(21-13)6-9(20-15)4-3-5-16/h4-5,9-15,18-19H,2,6-8H2,1H3/t3?,9-,10+,11+,12-,13-,14-,15-/m1/s1 |
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| InChI Key | BKHFTVFNYNKPGW-XQAAWFLNSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxocins |
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| Sub Class | Not Available |
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| Direct Parent | Oxocins |
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| Alternative Parents | |
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| Substituents | - Oxocin
- Tetrahydrofuran
- Secondary alcohol
- 1,2-diol
- Oxacycle
- Vinyl halide
- Vinyl bromide
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Alkyl halide
- Alkyl bromide
- 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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