Spektraris NMR
Entagenic acid
Common Name: Entagenic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29-,30+/m0/s1
InChIKey: InChIKey=BUOLSBLQAQNNJC-ROVCOPEHSA-N
Formula: C30H48O5
Molecular Weight: 488.700258
Exact Mass: 488.350175
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Nagamota N., Noguchi H., Itkawa A., Nakata K., Namba K., Nishimura H., Mastui M., Mizuno M. Planta Med (1988) 54, 305
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 (CH2) | 39.5 |
| 2 (CH2) | 28.3 |
| 3 (CH) | 78.6 |
| 4 (C) | 39.4 |
| 5 (CH) | 56 |
| 6 (CH2) | 19.4 |
| 7 (CH2) | 37.2 |
| 8 (C) | 41.6 |
| 9 (CH) | 47.8 |
| 10 (C) | 37.9 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 124.3 |
| 13 (C) | 145.8 |
| 14 (C) | 48.2 |
| 15 (CH) | 68.6 |
| 16 (CH) | 79.7 |
| 17 (C) | 48.8 |
| 18 (CH) | 42.4 |
| 19 (CH2) | 47.1 |
| 20 (C) | 31 |
| 21 (CH2) | 36.4 |
| 22 (CH2) | 32.8 |
| 23 (CH3) | 28.9 |
| 24 (CH3) | 16.5 |
| 25 (CH3) | 15.9 |
| 26 (CH3) | 18.3 |
| 27 (CH3) | 20.7 |
| 28 (C) | 180 |
| 29 (CH3) | 33.4 |
| 30 (CH3) | 25 |
