NMR Data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (21) 1H-13C HMBC
DOI: 10.14469/hpc/11445 Metadata
Created: 2022-10-14 11:04
Last modified: 2024-11-22 07:59
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Primary NMR data for sample 21
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 21-hmbc.zip | 2MB | application/zip | Bruker primary data archive |
| 21-hmbc.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 21-hmbc.zip |
| 21-hmbc.mnova | 1MB | chemical/x-mnova | Mnova data archive |
| 21-hmbc.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 21-hmbc.mnova |
| 21-hmbc.jdx | 753KB | chemical/x-jcamp-dx | JCAMP-DX spectrum |
| 21-hmbc.pdf | 56KB | application/pdf | PDF spectrum |
| Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (21).cdxml | 19KB | chemical/x-cdxml | chemdraw connection table |
| 21.mol | 7KB | chemical/x-mdl-molfile | MDL Molfile |
| 21.cdxml | 19KB | chemical/x-cdxml | chemdraw connection table v2 |
| 21.png | 78KB | image/png | Image representation |
| 21.mol | 3KB | chemical/x-mdl-molfile | MDL Molfile v2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11442 | NMR Data for Compound 21. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/2C18H16N2O3.2C2H6O.Ca/c2*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;/h2*2-11,22H,12H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 |
| inchikey | OZEYXLXJQKVGCZ-UHFFFAOYSA-L |
| NMR_Expt | HMBC |
| NMR_Nucleus | 13C |
| NMR_Nucleus | 1H |
| SMILES | [H]O(CC)[Ca]12(OC3=C(C(C4=CC=CC=C4)=O1)C=NN3CC5=CC=C(OC)C=C5)(OC6=C(C(C7=CC=CC=C7)=O2)C=NN6CC8=CC=C(OC)C=C8)O([H])CC |