NMR Data for (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium (20), 1H, 13C, HMBC
DOI: 10.14469/hpc/11525 Metadata
Created: 2022-10-25 09:26
Last modified: 2024-10-29 11:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Primary NMR data for compound 20. (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium . Please download the .mnpub files to obtain a single-use license file for use with MestreNova.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 20-hmbc.zip | 2MB | application/zip | Bruker primary data archive |
| 20-hmbc.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 20-hmbc.zip |
| 20-hmbc.mnova | 1MB | chemical/x-mnova | Mnova data archive |
| 20-hmbc.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 20-hmbc.mnova |
| 20-hmbc.jdx | 751KB | chemical/x-jcamp-dx | JCAMP-DX Spectrum |
| 20-hmbc.pdf | 24KB | application/pdf | Spectrum as PDF |
| 20.png | 80KB | image/png | Image representation, v1 |
| 20.cdxml | 16KB | chemical/x-cdxml | chemdraw connection table, v1 |
| 20.mol | 4KB | chemical/x-mdl-molfile | MDL Molfile, v1 |
| 20.cdxml | 16KB | chemical/x-cdxml | chemdraw connection table, v2 |
| 20.png | 56KB | image/png | Image representation v2 |
| 20.mol | 2KB | chemical/x-mdl-molfile | MDL Molfile v2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11522 | NMR Data for Compound 20. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/2C12H12N2O3.C2H6O.Ca.H2O/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;1-2-3;;/h2*3-8,15H,2H2,1H3;3H,2H2,1H3;;1H2/q;;;+2;/p-2 |
| inchikey | DGBUVMMIXUCKAS-UHFFFAOYSA-L |
| NMR_Expt | HMBC |
| NMR_Nucleus1 | 1H |
| NMR_Nucleus2 | 13C |
| SMILES | [OH2][Ca]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(OC5=C(C(OCC)=O2)C=NN5C6=CC=CC=C6)O([H])CC.[(20)] |