| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 19:20:45 UTC |
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| Updated at | 2022-04-28 19:20:45 UTC |
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| NP-MRD ID | NP0074176 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 10-Hydroxytalatizamine |
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| Description | (1S,2R,3S,4S,5R,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecane-2,4,8-triol belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. 10-Hydroxytalatizamine is found in Aconitum variegatum L. Based on a literature review very few articles have been published on (1S,2R,3S,4S,5R,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecane-2,4,8-triol. |
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| Structure | CCN1C[C@@]2(COC)CC[C@@H](OC)[C@]34[C@H]2C[C@H]([C@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@]4(O)[C@H]1[C@H]2O InChI=1S/C24H39NO6/c1-5-25-11-21(12-29-2)7-6-17(31-4)24-16(21)8-14(20(24)25)22(27)10-15(30-3)13-9-23(24,28)19(22)18(13)26/h13-20,26-28H,5-12H2,1-4H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+,22+,23+,24+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C24H39NO6 |
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| Average Mass | 437.5770 Da |
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| Monoisotopic Mass | 437.27774 Da |
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| IUPAC Name | (1S,2R,3S,4S,5R,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-2,4,8-triol |
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| Traditional Name | (1S,2R,3S,4S,5R,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-2,4,8-triol |
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| CAS Registry Number | Not Available |
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| SMILES | CCN1C[C@@]2(COC)CC[C@@H](OC)[C@]34[C@H]2C[C@H]([C@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@]4(O)[C@H]1[C@H]2O |
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| InChI Identifier | InChI=1S/C24H39NO6/c1-5-25-11-21(12-29-2)7-6-17(31-4)24-16(21)8-14(20(24)25)22(27)10-15(30-3)13-9-23(24,28)19(22)18(13)26/h13-20,26-28H,5-12H2,1-4H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+,22+,23+,24+/m0/s1 |
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| InChI Key | PIXPSTFNJMJUPJ-JCRLLBPDSA-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 aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Diterpenoids |
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| Direct Parent | Aconitane-type diterpenoid alkaloids |
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| Alternative Parents | |
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| Substituents | - Aconitane-type diterpenoid alkaloid
- Quinolidine
- Alkaloid or derivatives
- Azepane
- Piperidine
- Tertiary alcohol
- Cyclic alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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