Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 12:25:38 UTC |
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Updated at | 2022-09-05 12:25:38 UTC |
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NP-MRD ID | NP0213439 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid |
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Description | 4-Ethoxy-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid 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. 4-ethoxy-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9r,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid is found in Aconitum leucostomum. Based on a literature review very few articles have been published on 4-ethoxy-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidic acid. |
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Structure | CCOC(=O)CCC(O)=NC1=CC=CC=C1C(=O)OC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]13)[C@H]4N(CC)C2 InChI=1S/C38H54N2O11/c1-7-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)50-8-2)16-15-26(47-4)37-23-17-22-25(46-3)18-36(44,29(23)30(22)48-5)38(45,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44-45H,7-8,13-20H2,1-6H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34+,35+,36-,37+,38+/m1/s1 |
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Synonyms | Value | Source |
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4-Ethoxy-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-oxobutanimidate | Generator |
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Chemical Formula | C38H54N2O11 |
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Average Mass | 714.8530 Da |
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Monoisotopic Mass | 714.37276 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 | CCOC(=O)CCC(O)=NC1=CC=CC=C1C(=O)OC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]13)[C@H]4N(CC)C2 |
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InChI Identifier | InChI=1S/C38H54N2O11/c1-7-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)50-8-2)16-15-26(47-4)37-23-17-22-25(46-3)18-36(44,29(23)30(22)48-5)38(45,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44-45H,7-8,13-20H2,1-6H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34+,35+,36-,37+,38+/m1/s1 |
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InChI Key | WBFCHBFKXWETKA-VQDIFMFFSA-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 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
- Benzoate ester
- Quinolidine
- Benzoic acid or derivatives
- Alkaloid or derivatives
- Benzoyl
- Azepane
- Fatty acid ester
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Piperidine
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- 1,2-diol
- Amino acid or derivatives
- 1,2-aminoalcohol
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Dialkyl ether
- Ether
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Organic nitrogen compound
- 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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