This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C27H3F12N9O6


Canonical 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:
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
InChIKey:
QPMRFIBNWHZVRL-UHFFFAOYSA-N
Exact Mass:
Crosslinks:   


Published on 2023-12-05No License

 

13C nuclear magnetic resonance spectroscopy (13C NMR) 
Author: Lisa Schmidt1

1. IOC AK Bräse, Karlsruhe Institute of Technology, Deutschland

Analysis DOI:
Analysis ID:
Content:   
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 157.0–156.8 (m, 3C, Cq), 150.6 (3C, Cq), 147.3–147.0 (m, 3C, Cq), 144.7–144.5 (m, 3C, Cq), 141.9–141.7 (m, 3C, Cq), 139.4–139.2 (m, 3C, Cq), 125.0–124.7 (m, 3C, Cq), 113.5 (3C, CArH), 106.0 (t, J = 14.2 Hz, 3C, Cq). Impurities: grease at 29.7, ppm, unknown impurities at 49.3, 33.9, 25.6 and 24.9 ppm.
Datasets