| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 03:00:56 UTC |
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| Updated at | 2022-09-12 03:00:57 UTC |
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| NP-MRD ID | NP0323533 |
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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,10s,13s,16s,17r,18s)-11-ethyl-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-8,9,16,18-tetrol |
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| Description | (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecane-8,9,16,18-tetrol 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,10s,13s,16s,17r,18s)-11-ethyl-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-8,9,16,18-tetrol is found in Aconitum lycoctonum. Based on a literature review very few articles have been published on (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecane-8,9,16,18-tetrol. |
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| Structure | CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](O)[C@H]23)[C@@H]14 InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)32-4)24(29,20(23)25)19(27)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C24H39NO7 |
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| Average Mass | 453.5760 Da |
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| Monoisotopic Mass | 453.27265 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 | CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](O)[C@H]23)[C@@H]14 |
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| InChI Identifier | InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)32-4)24(29,20(23)25)19(27)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24+/m1/s1 |
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| InChI Key | AQKQFWHADWQRGC-YRYTXJGESA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | 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
- Alkaloid or derivatives
- Azepane
- Piperidine
- Cyclic alcohol
- Tertiary alcohol
- 1,2-aminoalcohol
- Secondary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Dialkyl ether
- Ether
- Polyol
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Amine
- Organic oxygen 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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