Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-06-29 22:12:10 UTC |
---|
Updated at | 2022-06-29 22:12:11 UTC |
---|
NP-MRD ID | NP0141124 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Grantaline |
---|
Description | Grantaline belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Grantaline is found in Crotalaria globifera and Crotalaria virgulata. Based on a literature review very few articles have been published on Grantaline. |
---|
Structure | CC1(C)O[C@]2(C)[C@@H]1C(=O)O[C@@H]1CCN3CC=C(COC(=O)[C@]2(C)O)[C@H]13 InChI=1S/C18H25NO6/c1-16(2)13-14(20)24-11-6-8-19-7-5-10(12(11)19)9-23-15(21)17(3,22)18(13,4)25-16/h5,11-13,22H,6-9H2,1-4H3/t11-,12-,13-,17+,18-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C18H25NO6 |
---|
Average Mass | 351.3990 Da |
---|
Monoisotopic Mass | 351.16819 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1(C)O[C@]2(C)[C@@H]1C(=O)O[C@@H]1CCN3CC=C(COC(=O)[C@]2(C)O)[C@H]13 |
---|
InChI Identifier | InChI=1S/C18H25NO6/c1-16(2)13-14(20)24-11-6-8-19-7-5-10(12(11)19)9-23-15(21)17(3,22)18(13,4)25-16/h5,11-13,22H,6-9H2,1-4H3/t11-,12-,13-,17+,18-/m1/s1 |
---|
InChI Key | JPUZGSKXUFRIIX-XIKLWUPQSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pyrrolizines |
---|
Sub Class | Not Available |
---|
Direct Parent | Pyrrolizines |
---|
Alternative Parents | |
---|
Substituents | - Pyrrolizine
- N-alkylpyrrolidine
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Pyrroline
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Oxetane
- Lactone
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|