Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 04:16:45 UTC |
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Updated at | 2022-09-12 04:16:45 UTC |
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NP-MRD ID | NP0324288 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,3s,5s,6r)-2-(hydroxymethyl)-3-(2-hydroxypropyl)-1'-methyl-8-azaspiro[bicyclo[3.2.1]octane-6,3'-indol]-2'-one |
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Description | CHEMBL3338225 belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. (1s,2r,3s,5s,6r)-2-(hydroxymethyl)-3-(2-hydroxypropyl)-1'-methyl-8-azaspiro[bicyclo[3.2.1]octane-6,3'-indol]-2'-one is found in Alstonia angustifolia. Based on a literature review very few articles have been published on CHEMBL3338225. |
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Structure | CC(O)C[C@@H]1C[C@@H]2N[C@@H](C[C@]22C(=O)N(C)C3=CC=CC=C23)[C@@H]1CO InChI=1S/C19H26N2O3/c1-11(23)7-12-8-17-19(9-15(20-17)13(12)10-22)14-5-3-4-6-16(14)21(2)18(19)24/h3-6,11-13,15,17,20,22-23H,7-10H2,1-2H3/t11?,12-,13-,15+,17+,19-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H26N2O3 |
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Average Mass | 330.4280 Da |
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Monoisotopic Mass | 330.19434 Da |
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IUPAC Name | (1S,2R,3S,5S,6R)-2-(hydroxymethyl)-3-(2-hydroxypropyl)-1'-methyl-1',2'-dihydro-8-azaspiro[bicyclo[3.2.1]octane-6,3'-indole]-2'-one |
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Traditional Name | (1S,2R,3S,5S,6R)-2-(hydroxymethyl)-3-(2-hydroxypropyl)-1'-methyl-8-azaspiro[bicyclo[3.2.1]octane-6,3'-indole]-2'-one |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C[C@@H]1C[C@@H]2N[C@@H](C[C@]22C(=O)N(C)C3=CC=CC=C23)[C@@H]1CO |
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InChI Identifier | InChI=1S/C19H26N2O3/c1-11(23)7-12-8-17-19(9-15(20-17)13(12)10-22)14-5-3-4-6-16(14)21(2)18(19)24/h3-6,11-13,15,17,20,22-23H,7-10H2,1-2H3/t11?,12-,13-,15+,17+,19-/m1/s1 |
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InChI Key | XPPHWJNQDGTLDY-QYBBRXBQSA-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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Beta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta amino acid or derivatives
- Indole or derivatives
- Aralkylamine
- Piperidine
- Benzenoid
- 1,3-aminoalcohol
- Pyrrolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Secondary alcohol
- Secondary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Amine
- 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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