| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:24:51 UTC |
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| Updated at | 2021-06-29 23:50:04 UTC |
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| NP-MRD ID | NP0025237 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 9-O-angeloyl-dihydroxyheliotridane |
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| Provided By | JEOL Database |
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| Description | 9-O-angeloyl-dihydroxyheliotridane is found in Pittocaulon, Pittocaulon praecox, Senecio chrysocoma, Senecio conzantii, Senecio racemosus and Streptococcus macedonicus. 9-O-angeloyl-dihydroxyheliotridane was first documented in 2008 (Marin-Loaiza, J. C., et al.). Based on a literature review very few articles have been published on [(1S,7S,7aR)-7-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methylbut-2-enoate. |
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| Structure | [H]O[C@@]1([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])[C@]([H])(C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]12[H] InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12-/m1/s1 |
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| Synonyms | | Value | Source |
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| [(1S,7S,7AR)-7-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methylbut-2-enoic acid | Generator |
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| Chemical Formula | C13H21NO3 |
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| Average Mass | 239.3150 Da |
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| Monoisotopic Mass | 239.15214 Da |
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| IUPAC Name | [(1S,7S,7aR)-7-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methylbut-2-enoate |
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| Traditional Name | [(1S,7S,7aR)-7-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methylbut-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])[C@]([H])(C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]12[H] |
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| InChI Identifier | InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12-/m1/s1 |
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| InChI Key | FOWFFDPFIJUTGG-UBVZEVQESA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD + ND3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | 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 pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyrrolizidines |
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| Sub Class | Not Available |
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| Direct Parent | Pyrrolizidines |
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| Alternative Parents | |
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| Substituents | - Pyrrolizidine
- Fatty acid ester
- N-alkylpyrrolidine
- Fatty acyl
- Pyrrolidine
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Amino acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Carboxylic acid ester
- 1,2-aminoalcohol
- Azacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Alcohol
- Amine
- Organic oxide
- 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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