Spektraris NMR
CHEMBL474064
Common Name: CHEMBL474064
Synonyms: CHEMBL474064
CAS Registry Number:
InChI: InChI=1S/C32H50O4/c1-19(33)36-26-24(34)25(35)32(9)22(28(26,4)5)12-13-31(8)23(32)11-10-20-21-18-27(2,3)14-15-29(21,6)16-17-30(20,31)7/h10-11,21-22,24-26,34-35H,12-18H2,1-9H3/t21-,22-,24+,25+,26-,29+,30+,31+,32-/m0/s1
InChIKey: InChIKey=GFBKCMWKFKJJAQ-IJVUUCQASA-N
Formula: C32H50O4
Molecular Weight: 498.738206
Exact Mass: 498.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Topcu, G., Turkmen, Z., Ulubelen, A., Schilling, J.K., Kingston, D.G.I. J Nat Prod (2004) 67, 118-21
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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 (CH) | 80 |
| 2 (CH) | 71.8 |
| 3 (CH) | 81 |
| 4 (C) | 38.6 |
| 5 (CH) | 45.5 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 31.1 |
| 8 (C) | 40.8 |
| 9 (C) | 152 |
| 10 (C) | 43.1 |
| 11 (CH) | 119.8 |
| 12 (CH) | 120 |
| 13 (C) | 150.3 |
| 14 (C) | 44.8 |
| 15 (CH2) | 27.5 |
| 16 (CH2) | 25.8 |
| 17 (C) | 33.1 |
| 18 (CH) | 49 |
| 19 (CH2) | 46.2 |
| 20 (C) | 31.2 |
| 21 (CH2) | 33.8 |
| 22 (CH2) | 38 |
| 23 (CH3) | 28.3 |
| 24 (CH3) | 16.8 |
| 25 (CH3) | 20.1 |
| 26 (CH3) | 20.5 |
| 27 (CH3) | 22.1 |
| 28 (CH3) | 28.4 |
| 29 (CH3) | 33.1 |
| 30 (CH3) | 23.2 |
| 3a (C) | 171.6 |
| 3b (CH3) | 21.1 |
