Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 01:01:21 UTC |
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Updated at | 2022-09-05 01:01:21 UTC |
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NP-MRD ID | NP0205169 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,5s,8r,9r,11s,12s,13r,15r,16r,18s)-2,11-dihydroxy-5,7-dimethyl-7-azaspiro[hexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-12,2'-oxiran]-18-yl acetate |
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Description | (1R,2S,5S,8R,9R,11S,12S,13R,15R,16R,18S)-2,11-dihydroxy-5,7-dimethyl-7-azaspiro[hexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecane-12,2'-oxirane]-18-yl acetate belongs to the class of organic compounds known as danudatine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the danudatine skeleton, which is a hexacyclic compound with an additional C-20-C7 bond in the atisine skeleton. Based on a literature review very few articles have been published on (1R,2S,5S,8R,9R,11S,12S,13R,15R,16R,18S)-2,11-dihydroxy-5,7-dimethyl-7-azaspiro[hexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecane-12,2'-oxirane]-18-yl acetate. |
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Structure | CN1C[C@@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@H](CC5([C@@H](C[C@H]23)[C@@H]14)[C@H](O)[C@@]61CO1)OC(C)=O InChI=1S/C23H33NO5/c1-11(25)29-14-8-21-13-7-15-20(2)5-4-17(26)23(15,18(13)24(3)9-20)16(21)6-12(14)22(10-28-22)19(21)27/h12-19,26-27H,4-10H2,1-3H3/t12-,13+,14+,15-,16-,17+,18-,19+,20-,21?,22-,23+/m1/s1 |
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Synonyms | Value | Source |
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(1R,2S,5S,8R,9R,11S,12S,13R,15R,16R,18S)-2,11-Dihydroxy-5,7-dimethyl-7-azaspiro[hexacyclo[7.6.2.2,.0,.0,.0,]nonadecane-12,2'-oxirane]-18-yl acetic acid | Generator |
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Chemical Formula | C23H33NO5 |
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Average Mass | 403.5190 Da |
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Monoisotopic Mass | 403.23587 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CN1C[C@@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@H](CC5([C@@H](C[C@H]23)[C@@H]14)[C@H](O)[C@@]61CO1)OC(C)=O |
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InChI Identifier | InChI=1S/C23H33NO5/c1-11(25)29-14-8-21-13-7-15-20(2)5-4-17(26)23(15,18(13)24(3)9-20)16(21)6-12(14)22(10-28-22)19(21)27/h12-19,26-27H,4-10H2,1-3H3/t12-,13+,14+,15-,16-,17+,18-,19+,20-,21?,22-,23+/m1/s1 |
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InChI Key | SNJXXMIUXNTITL-DSMVUGQSSA-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, 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 |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as danudatine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the danudatine skeleton, which is a hexacyclic compound with an additional C-20-C7 bond in the atisine skeleton. |
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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 | Danudatine-type diterpenoid alkaloids |
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Alternative Parents | |
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Substituents | - Danudatine-type diterpenoid alkaloid
- Alkaloid or derivatives
- Azepane
- Piperidine
- Cyclic alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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