Spektraris NMR
Barangcadoic acid A
Common Name: Barangcadoic acid A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H40O4/c1-19(10-6-11-21(3)16-17-26)8-5-9-20(2)12-7-13-23-14-15-24(29-18-23)22(4)25(27)28/h9-10,16,23-24,26H,4-8,11-15,17-18H2,1-3H3,(H,27,28)/b19-10+,20-9+,21-16+/t23-,24+/m0/s1
InChIKey: InChIKey=DDMJOFRBTNPRLF-PFIHGRDSSA-N
Formula: C25H40O4
Molecular Weight: 404.583647
Exact Mass: 404.29266
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Craig, K.S., Williams, D.E., Hollander, I., E.Frommer, Mallon, R., Collins, K., Wojciechowicz, D., A.Tahir, Van, R., Soest, Andersen, R.J. Tetrahedron Lett (2002) 43, 4801-4
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Acyclics; 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) | 169.7 |
| 2 (C) | 141 |
| 3 (CH) | 75.9 |
| 4 (CH2) | 32 |
| 5 (CH2) | 30.3 |
| 6 (CH) | 35.5 |
| 7 (CH2) | 31.8 |
| 8 (CH2) | 24.8 |
| 9 (CH2) | 39.7 |
| 10 (C) | 134.7 |
| 11 (CH) | 124.4 |
| 12 (CH2) | 26.4 |
| 13 (CH2) | 39.7 |
| 14 (C) | 135.3 |
| 15 (CH) | 123.9 |
| 16 (CH2) | 26.5 |
| 17 (CH2) | 39.6 |
| 18 (C) | 140 |
| 19 (CH) | 123.2 |
| 20 (CH2) | 59.4 |
| 21 (CH2) | 126.7 |
| 22 (CH2) | 74 |
| 23 (CH3) | 15.9 |
| 24 (CH3) | 16 |
| 25 (CH3) | 16.3 |
