Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:11:53 UTC |
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Updated at | 2022-09-12 15:11:54 UTC |
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NP-MRD ID | NP0330135 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,5r,8r,9s,10r,11s,13r,14s,16s,17r,18s,19s)-13-(acetyloxy)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl benzoate |
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Description | 15-Acetyl cardiopetamine belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. (1s,5r,8r,9s,10r,11s,13r,14s,16s,17r,18s,19s)-13-(acetyloxy)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl benzoate is found in Aconitum napellus and Delphinium verdunense. Based on a literature review very few articles have been published on 15-Acetyl cardiopetamine. |
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Structure | CC(=O)O[C@@H]1C(=C)[C@H]2[C@H](O)[C@@H]3[C@H]4N5C[C@]6(C)CC(=O)C[C@@]44[C@@H]6[C@@H]5C[C@@]13[C@H]4[C@@H]2OC(=O)C1=CC=CC=C1 InChI=1S/C29H31NO6/c1-13-18-20(33)19-24-29-10-16(32)9-27(3)12-30(24)17(22(27)29)11-28(19,25(13)35-14(2)31)23(29)21(18)36-26(34)15-7-5-4-6-8-15/h4-8,17-25,33H,1,9-12H2,2-3H3/t17-,18-,19+,20-,21+,22+,23+,24+,25+,27-,28+,29-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H31NO6 |
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Average Mass | 489.5680 Da |
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Monoisotopic Mass | 489.21514 Da |
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IUPAC Name | (1S,5R,8R,9S,10R,11S,13R,14S,16S,17R,18S,19S)-13-(acetyloxy)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-19-yl benzoate |
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Traditional Name | (1S,5R,8R,9S,10R,11S,13R,14S,16S,17R,18S,19S)-13-(acetyloxy)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-19-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@@H]1C(=C)[C@H]2[C@H](O)[C@@H]3[C@H]4N5C[C@]6(C)CC(=O)C[C@@]44[C@@H]6[C@@H]5C[C@@]13[C@H]4[C@@H]2OC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C29H31NO6/c1-13-18-20(33)19-24-29-10-16(32)9-27(3)12-30(24)17(22(27)29)11-28(19,25(13)35-14(2)31)23(29)21(18)36-26(34)15-7-5-4-6-8-15/h4-8,17-25,33H,1,9-12H2,2-3H3/t17-,18-,19+,20-,21+,22+,23+,24+,25+,27-,28+,29-/m0/s1 |
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InChI Key | XUKQBWKRCZANJN-MCMHOXFLSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. |
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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 | Atisane diterpenoids |
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Alternative Parents | |
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Substituents | - Atisane diterpenoid
- Quinolizidine
- Isoindolone
- Benzoate ester
- Azaspirodecane
- Alkaloid or derivatives
- Isoindole or derivatives
- Isoindoline
- Indolizidine
- Indole or derivatives
- Benzoic acid or derivatives
- Benzoyl
- Azepane
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Pyrrolidine
- Cyclic alcohol
- Cyclic ketone
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Amino acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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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