Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 08:54:32 UTC |
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Updated at | 2022-09-03 08:54:32 UTC |
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NP-MRD ID | NP0172105 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-aminobenzoate |
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Description | {8,9,12-Trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-11-en-13-yl}methyl 2-aminobenzoate 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. {8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-aminobenzoate is found in Delphinium elatum. {8,9,12-Trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-11-en-13-yl}methyl 2-aminobenzoate is a moderately basic compound (based on its pKa). |
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Structure | COC1C2CC3C1C(O)(CC2OC)C1(O)C(OC)C2C33C1NC(=O)C2(COC(=O)C1=CC=CC=C1N)CCC3OC InChI=1S/C30H40N2O9/c1-37-18-12-28(35)20-16(11-15(18)21(20)39-3)29-19(38-2)9-10-27(13-41-24(33)14-7-5-6-8-17(14)31)22(29)23(40-4)30(28,36)25(29)32-26(27)34/h5-8,15-16,18-23,25,35-36H,9-13,31H2,1-4H3,(H,32,34) |
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Synonyms | Value | Source |
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{8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-11-en-13-yl}methyl 2-aminobenzoic acid | Generator | {8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-aminobenzoic acid | Generator |
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Chemical Formula | C30H40N2O9 |
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Average Mass | 572.6550 Da |
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Monoisotopic Mass | 572.27338 Da |
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IUPAC Name | {8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate |
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Traditional Name | {8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1C2CC3C1C(O)(CC2OC)C1(O)C(OC)C2C33C1NC(=O)C2(COC(=O)C1=CC=CC=C1N)CCC3OC |
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InChI Identifier | InChI=1S/C30H40N2O9/c1-37-18-12-28(35)20-16(11-15(18)21(20)39-3)29-19(38-2)9-10-27(13-41-24(33)14-7-5-6-8-17(14)31)22(29)23(40-4)30(28,36)25(29)32-26(27)34/h5-8,15-16,18-23,25,35-36H,9-13,31H2,1-4H3,(H,32,34) |
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InChI Key | PNGXSCHADQAXDZ-UHFFFAOYSA-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
- Aminobenzoic acid or derivatives
- Benzoate ester
- Quinolidine
- Benzoic acid or derivatives
- Alkaloid or derivatives
- Benzoyl
- Caprolactam
- Aniline or substituted anilines
- Azepane
- Delta-lactam
- Piperidinone
- Monocyclic benzene moiety
- Benzenoid
- Piperidine
- Vinylogous amide
- Cyclic alcohol
- Tertiary alcohol
- Secondary carboxylic acid amide
- Amino acid or derivatives
- 1,2-diol
- Lactam
- Carboxamide group
- Carboxylic acid ester
- Organoheterocyclic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Dialkyl ether
- Alcohol
- Primary amine
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Organic oxide
- 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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