Record Information |
---|
Version | 1.0 |
---|
Created at | 2023-07-13 15:40:04 UTC |
---|
Updated at | 2024-05-12 18:38:55 UTC |
---|
NP-MRD ID | NP0331710 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-Epirhynchophylline |
---|
Description | ZINC223283690 belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. It was first documented in 2022 (PMID: 36153150). Based on a literature review a significant number of articles have been published on ZINC223283690 (PMID: 36153149) (PMID: 36153148) (PMID: 36153147) (PMID: 36153146). |
---|
Structure | [H][C@]12C[C@@H]([C@@H](CC)CN1CC[C@]21C(=O)NC2=CC=CC=C12)C(=C/OC)\C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19+,22+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C22H28N2O4 |
---|
Average Mass | 384.4760 Da |
---|
Monoisotopic Mass | 384.20491 Da |
---|
IUPAC Name | methyl (2E)-2-[(3R,6'R,7'S,8'aR)-6'-ethyl-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
---|
Traditional Name | methyl (2E)-2-[(3R,6'R,7'S,8'aR)-6'-ethyl-2-oxo-3',5',6',7',8',8'a-hexahydro-1H,2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@]12C[C@@H]([C@@H](CC)CN1CC[C@]21C(=O)NC2=CC=CC=C12)C(=C/OC)\C(=O)OC |
---|
InChI Identifier | InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19+,22+/m0/s1 |
---|
InChI Key | DAXYUDFNWXHGBE-BRSGZFOASA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental) | n_oberli@uncg.edu | Not Available | Not Available | 2023-07-13 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | n_oberli@uncg.edu | Not Available | Not Available | 2023-07-13 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Indolizidines |
---|
Sub Class | Not Available |
---|
Direct Parent | Indolizidines |
---|
Alternative Parents | |
---|
Substituents | - Indole or derivatives
- Dihydroindole
- Indolizidine
- Aralkylamine
- Piperidine
- N-alkylpyrrolidine
- Benzenoid
- Pyrrolidine
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous ester
- Tertiary aliphatic amine
- Tertiary amine
- Secondary carboxylic acid amide
- Carboxamide group
- Amino acid or derivatives
- Lactam
- Carboxylic acid ester
- Azacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|
General References | - Goddard C, Collopy KT, Powers Iv WF: Prehospital Hypertonic Saline Administration After Severe Traumatic Brain Injury. Air Med J. 2022 Sep-Oct;41(5):498-502. doi: 10.1016/j.amj.2022.04.004. Epub 2022 May 31. [PubMed:36153150 ]
- Lai J, Kuttab H, Newberry R, Stader M, Cathers A: Prehospital Ultrasound Use to Guide Resuscitative Thoracotomy in Blunt Traumatic Cardiac Arrest. Air Med J. 2022 Sep-Oct;41(5):494-497. doi: 10.1016/j.amj.2022.06.003. Epub 2022 Jul 2. [PubMed:36153149 ]
- Foorman B, Utarnachitt RB, Danielson K, Brookie T, Henry L, Latimer A: Prolonged Use of an Extraglottic Airway During Air Medical Transport From a Remote Alaskan Island. Air Med J. 2022 Sep-Oct;41(5):491-493. doi: 10.1016/j.amj.2022.06.004. Epub 2022 Jul 15. [PubMed:36153148 ]
- Campbell A, Ascenzi J, Busch DW: An Integrative Review Regarding Knowledge and Self-Competency of Pediatric and Neonatal Critical Care Transport Nurses. Air Med J. 2022 Sep-Oct;41(5):484-490. doi: 10.1016/j.amj.2022.06.006. Epub 2022 Jul 31. [PubMed:36153147 ]
- Florez-Perdomo WA, Garcia-Ballestas E, Konar SK, Ramos-Gomez L, Al-Mufti F, Sursal T, Munakomi S, Agrawal A, Moscote-Salazar LR: Effect of Helicopter Transportation of Acute Ischemic Stroke Patients on Mortality and Functional Outcomes: A Systematic Review and Meta-Analysis. Air Med J. 2022 Sep-Oct;41(5):476-483. doi: 10.1016/j.amj.2022.07.001. Epub 2022 Aug 12. [PubMed:36153146 ]
- Flores-Bocanegra L, Raja HA, Graf TN, Augustinovic M, Wallace ED, Hematian S, Kellogg JJ, Todd DA, Cech NB, Oberlies NH: The Chemistry of Kratom [Mitragyna speciosa]: Updated Characterization Data and Methods to Elucidate Indole and Oxindole Alkaloids. J Nat Prod. 2020 Jul 24;83(7):2165-2177. doi: 10.1021/acs.jnatprod.0c00257. Epub 2020 Jun 29. [PubMed:32597657 ]
|
---|