Spektraris NMR
3,5-Dinitrobenzoate
Common Name: 3,5-Dinitrobenzoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H26N2O6/c1-14-5-8-21-6-4-7-22(14,21)15(2)12-20(21,3)13-30-19(25)16-9-17(23(26)27)11-18(10-16)24(28)29/h9-12,14H,4-8,13H2,1-3H3/t14-,20-,21+,22-/m1/s1
InChIKey: InChIKey=NLPHMVBZRGHVGY-XKRTTZHXSA-N
Formula: C22H26N2O6
Molecular Weight: 414.452565
Exact Mass: 414.179087
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Reyes-Trejo, B., Joseph-Nathan, P. Phytochemistry (1999) 51, 75-8
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Modhephanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 73.8 |
| 2 (C) | 145.5 |
| 3 (CH) | 129 |
| 4 (C) | 49.9 |
| 5 (C) | 65.4 |
| 6 (CH2) | 34.5 |
| 7 (CH2) | 35.1 |
| 8 (CH) | 43.5 |
| 9 (CH2) | 30 |
| 10 (CH2) | 27 |
| 11 (CH2) | 39 |
| 12 (CH3) | 21.5 |
| 13 (CH2) | 73.6 |
| 14 (CH3) | 13.9 |
| 15 (CH3) | 15.3 |
| 13a (C) | 162.4 |
| 13b (C) | 134.3 |
| 13c (CH) | 129.3 |
| 13d (C) | 148.7 |
| 13e (CH) | 122.5 |
| 13f (C) | 148.7 |
| 13g (CH) | 129.3 |
