Spektraris NMR
Shoreic acid
Common Name: Shoreic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21?,22-,23+,24+,27-,28+,29+,30-/m0/s1
InChIKey: InChIKey=ZKBGKWZSOPPDSD-JTLWQKMISA-N
Formula: C30H50O4
Molecular Weight: 474.716734
Exact Mass: 474.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Roux, D., Martin, M.T., Adeline, M.T., Sevenet, T., Hadi, A.H.A., Pais, M. Phytochemistry (1998) 49, 1745-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 34 |
| 2 (CH2) | 28.1 |
| 3 (C) | 179.5 |
| 4 (C) | 147.2 |
| 5 (CH) | 50.5 |
| 6 (CH2) | 24.3 |
| 7 (CH2) | 33.6 |
| 8 (C) | 39.8 |
| 9 (CH) | 40.9 |
| 10 (C) | 38.8 |
| 11 (CH2) | 22.9 |
| 12 (CH2) | 27 |
| 13 (CH) | 42.7 |
| 14 (C) | 50.1 |
| 15 (CH2) | 31.2 |
| 16 (CH2) | 25.4 |
| 17 (CH) | 49.2 |
| 18 (CH3) | 16.1 |
| 19 (CH3) | 19.9 |
| 20 (C) | 86.1 |
| 21 (CH3) | 23.9 |
| 22 (CH2) | 35.5 |
| 23 (CH2) | 25.9 |
| 24 (CH) | 83.1 |
| 25 (C) | 71.4 |
| 26 (CH3) | 27.1 |
| 27 (CH3) | 24.3 |
| 28 (CH2) | 113.2 |
| 29 (CH3) | 23.2 |
| 30 (CH3) | 15 |
