Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C27H3F12N9O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(49)52-4-1-5(53-26(50)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6(2-4)54-27(51)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-3H
SMILES O=C(c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-])Oc1cc(OC(=O)c2c(F)c(F)c(c(c2F)F)N=[N+]=[N-])cc(c1)OC(=O)c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-]
InChI Key QPMRFIBNWHZVRL-UHFFFAOYSA-N
Exact Mass 777.350 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QPMRFIBNWHZVRL-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QPMRFIBNWHZVRL-UHFFFAOYSA-N/CHMO0000595
Version
Author Lisa Schmidt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:02:22.022694
MetadataModified 2024-09-23T09:20:28.414915
MetadataPublished 2023-12-05
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : zgpg30

number of scans : 2048 scans

title : Aug18-2023

date : 20230819

starting time : 11.43 h

instrument : Avance NEO

label : LIS-284

id : 99356

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
169448339 PubChem
The data in this table is sourced from UniChem at EBI.