| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 16:39:01 UTC |
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| Updated at | 2022-09-08 16:39:01 UTC |
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| NP-MRD ID | NP0270636 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,3s,5r,6s)-8-methyl-3-{[(2z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl benzoate |
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| Description | PLZLLRPGNBZDSI-NNPAEKPASA- belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (1s,3s,5r,6s)-8-methyl-3-{[(2z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl benzoate is found in Erythroxylum rotundifolium. Based on a literature review very few articles have been published on PLZLLRPGNBZDSI-NNPAEKPASA-. |
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| Structure | COC1=CC(\C=C/C(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)C4=CC=CC=C4)[C@@H](C2)N3C)=CC(OC)=C1OC InChI=1S/C27H31NO7/c1-28-19-14-20(16-21(28)22(15-19)35-27(30)18-8-6-5-7-9-18)34-25(29)11-10-17-12-23(31-2)26(33-4)24(13-17)32-3/h5-13,19-22H,14-16H2,1-4H3/b11-10-/t19-,20-,21+,22-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H31NO7 |
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| Average Mass | 481.5450 Da |
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| Monoisotopic Mass | 481.21005 Da |
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| IUPAC Name | (1S,3S,5R,6S)-8-methyl-3-{[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl benzoate |
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| Traditional Name | (1S,3S,5R,6S)-8-methyl-3-{[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl benzoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(\C=C/C(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)C4=CC=CC=C4)[C@@H](C2)N3C)=CC(OC)=C1OC |
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| InChI Identifier | InChI=1S/C27H31NO7/c1-28-19-14-20(16-21(28)22(15-19)35-27(30)18-8-6-5-7-9-18)34-25(29)11-10-17-12-23(31-2)26(33-4)24(13-17)32-3/h5-13,19-22H,14-16H2,1-4H3/b11-10-/t19-,20-,21+,22-/m0/s1 |
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| InChI Key | PLZLLRPGNBZDSI-NNPAEKPASA-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 coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Cinnamic acids and derivatives |
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| Sub Class | Hydroxycinnamic acids and derivatives |
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| Direct Parent | Coumaric acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Cinnamic acid ester
- Coumaric acid or derivatives
- Benzoate ester
- Tropane alkaloid
- Benzoic acid or derivatives
- Styrene
- Phenol ether
- Phenoxy compound
- Anisole
- Benzoyl
- Methoxybenzene
- Fatty acid ester
- Alkyl aryl ether
- Benzenoid
- N-alkylpyrrolidine
- Fatty acyl
- Piperidine
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Pyrrolidine
- Amino acid or derivatives
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Azacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Amine
- Organonitrogen 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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