| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-11 16:46:27 UTC |
|---|
| Updated at | 2022-09-11 16:46:28 UTC |
|---|
| NP-MRD ID | NP0317115 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (2r,6s)-2,6-dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol |
|---|
| Description | (2R,6S)-2,6-dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. (2r,6s)-2,6-dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol is found in Amathia convoluta. Based on a literature review very few articles have been published on (2R,6S)-2,6-dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol. |
|---|
| Structure | COC1=C(Br)C=C(Br)C(CCN2C[C@H](C)O[C@@](C)(O)C2)=C1Br InChI=1S/C15H20Br3NO3/c1-9-7-19(8-15(2,20)22-9)5-4-10-11(16)6-12(17)14(21-3)13(10)18/h6,9,20H,4-5,7-8H2,1-3H3/t9-,15+/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C15H20Br3NO3 |
|---|
| Average Mass | 502.0410 Da |
|---|
| Monoisotopic Mass | 498.89933 Da |
|---|
| IUPAC Name | (2R,6S)-2,6-dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol |
|---|
| Traditional Name | (2R,6S)-2,6-dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=C(Br)C=C(Br)C(CCN2C[C@H](C)O[C@@](C)(O)C2)=C1Br |
|---|
| InChI Identifier | InChI=1S/C15H20Br3NO3/c1-9-7-19(8-15(2,20)22-9)5-4-10-11(16)6-12(17)14(21-3)13(10)18/h6,9,20H,4-5,7-8H2,1-3H3/t9-,15+/m0/s1 |
|---|
| InChI Key | HONYFJOZRBVBFA-BJOHPYRUSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Phenethylamines |
|---|
| Direct Parent | Phenethylamines |
|---|
| Alternative Parents | |
|---|
| Substituents | - Phenethylamine
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Bromobenzene
- Halobenzene
- Aralkylamine
- Aryl bromide
- Aryl halide
- Morpholine
- Oxazinane
- Tertiary aliphatic amine
- Tertiary amine
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Azacycle
- Ether
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organohalogen compound
- Organopnictogen compound
- Amine
- Organic nitrogen compound
- Organobromide
- Organonitrogen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|