| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 01:43:01 UTC |
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| Updated at | 2022-09-06 01:43:01 UTC |
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| NP-MRD ID | NP0223581 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,16s,17r,18s)-4,16-bis(acetyloxy)-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate |
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| Description | (1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,16S,17R,18S)-16,18-bis(acetyloxy)-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl acetate 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. (1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,16s,17r,18s)-4,16-bis(acetyloxy)-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate is found in Delphinium bicolor. Based on a literature review very few articles have been published on (1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,16S,17R,18S)-16,18-bis(acetyloxy)-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl acetate. |
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| Structure | CCN1C[C@]2(C)CC[C@H](OC(C)=O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@@H](OC(C)=O)[C@H]23)[C@@H]14 InChI=1S/C28H41NO8/c1-7-29-12-26(5)9-8-19(35-13(2)30)28-17-10-16-18(34-6)11-27(33,20(17)22(16)36-14(3)31)21(25(28)29)23(24(26)28)37-15(4)32/h16-25,33H,7-12H2,1-6H3/t16-,17-,18+,19+,20-,21+,22+,23-,24-,25-,26+,27-,28+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,16S,17R,18S)-16,18-Bis(acetyloxy)-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl acetic acid | Generator |
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| Chemical Formula | C28H41NO8 |
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| Average Mass | 519.6350 Da |
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| Monoisotopic Mass | 519.28322 Da |
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| IUPAC Name | (1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,16S,17R,18S)-4,16-bis(acetyloxy)-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-18-yl acetate |
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| Traditional Name | (1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,16S,17R,18S)-4,16-bis(acetyloxy)-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-18-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CCN1C[C@]2(C)CC[C@H](OC(C)=O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@@H](OC(C)=O)[C@H]23)[C@@H]14 |
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| InChI Identifier | InChI=1S/C28H41NO8/c1-7-29-12-26(5)9-8-19(35-13(2)30)28-17-10-16-18(34-6)11-27(33,20(17)22(16)36-14(3)31)21(25(28)29)23(24(26)28)37-15(4)32/h16-25,33H,7-12H2,1-6H3/t16-,17-,18+,19+,20-,21+,22+,23-,24-,25-,26+,27-,28+/m1/s1 |
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| InChI Key | SHAOBAHEVBBINF-WDNGSBJXSA-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
- Quinolidine
- Tricarboxylic acid or derivatives
- Alkaloid or derivatives
- Azepane
- Piperidine
- Cyclic alcohol
- Tertiary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Organic nitrogen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Amine
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- 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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