Spektraris NMR
Nemorosone 4
Common Name: Nemorosone 4
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H42O4/c1-21(2)14-16-25-20-32(19-18-23(5)6)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)27(34)24-12-10-9-11-13-24/h9-15,18,25,35H,16-17,19-20H2,1-8H3/t25-,32+,33-/m0/s1
InChIKey: InChIKey=SYKFHCWMZKYPEA-RFQWPUQQSA-N
Formula: C33H42O4
Molecular Weight: 502.685416
Exact Mass: 502.30831
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cuesta-Rubio, O., Velez-Castro, H., Frontana-Uribe, B.A., Cardenas, J. Phytochemistry (2001) 57, 279-83
Species:
Notes: Family : Aromatics, Type : Benzophenones; 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) | 78 |
| 2 (C) | 192.2 |
| 3 (C) | 117.6 |
| 4 (C) | 170.9 |
| 5 (C) | 57.1 |
| 6 (C) | 207.3 |
| 1' (C) | 136.6 |
| 2' (CH) | 128.1 |
| 3' (CH) | 127.9 |
| 4' (CH) | 132.4 |
| 5' (CH) | 127.9 |
| 6' (CH) | 128.1 |
| 7' (C) | 193.2 |
| 1'' (CH2) | 39.4 |
| 2'' (CH) | 42.9 |
| 3'' (C) | 48.2 |
| 4'' (CH3) | 23.2 |
| 5'' (CH3) | 15.6 |
| 1''' (CH2) | 21.6 |
| 2''' (CH) | 119.6 |
| 3''' (C) | 138.2 |
| 4''' (CH3) | 17.9 |
| 5''' (CH3) | 25.9 |
| 1'''' (CH2) | 28.9 |
| 2'''' (CH) | 118.4 |
| 3'''' (C) | 135.2 |
| 4'''' (CH3) | 18 |
| 5'''' (CH3) | 26 |
| 1''''' (CH2) | 26.4 |
| 2''''' (CH) | 122.1 |
| 3''''' (C) | 133.6 |
| 4''''' (CH3) | 18.2 |
| 5''''' (CH3) | 26.3 |
