| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 13:49:05 UTC |
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| Updated at | 2022-04-28 13:49:05 UTC |
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| NP-MRD ID | NP0068551 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Clausevatine D |
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| Description | (4S)-9-hydroxy-4-(2-hydroxypropan-2-yl)-5-oxa-11-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-1,7,9,12,14,16-hexaen-6-one belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Clausevatine D is found in Clausena excavata . Based on a literature review very few articles have been published on (4S)-9-hydroxy-4-(2-hydroxypropan-2-yl)-5-oxa-11-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-1,7,9,12,14,16-hexaen-6-one. |
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| Structure | CC(C)(O)[C@@H]1CC2=C(C=C(O)C3=C2C2=C(N3)C=CC=C2)C(=O)O1 InChI=1S/C18H17NO4/c1-18(2,22)14-8-10-11(17(21)23-14)7-13(20)16-15(10)9-5-3-4-6-12(9)19-16/h3-7,14,19-20,22H,8H2,1-2H3/t14-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C18H17NO4 |
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| Average Mass | 311.3370 Da |
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| Monoisotopic Mass | 311.11576 Da |
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| IUPAC Name | (4S)-9-hydroxy-4-(2-hydroxypropan-2-yl)-5-oxa-11-azatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one |
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| Traditional Name | (4S)-9-hydroxy-4-(2-hydroxypropan-2-yl)-5-oxa-11-azatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)(O)[C@@H]1CC2=C(C=C(O)C3=C2C2=C(N3)C=CC=C2)C(=O)O1 |
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| InChI Identifier | InChI=1S/C18H17NO4/c1-18(2,22)14-8-10-11(17(21)23-14)7-13(20)16-15(10)9-5-3-4-6-12(9)19-16/h3-7,14,19-20,22H,8H2,1-2H3/t14-/m0/s1 |
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| InChI Key | NAEJSIJAZCIUHA-AWEZNQCLSA-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 carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Carbazoles |
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| Direct Parent | Carbazoles |
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| Alternative Parents | |
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| Substituents | - Carbazole
- Hydroxyindole
- 2-benzopyran
- Isochromane
- Benzopyran
- Indole
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Heteroaromatic compound
- Tertiary alcohol
- Pyrrole
- Lactone
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- 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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