Spektraris NMR
Pholidotine A
Common Name: Pholidotine A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H58O3/c1-26(2)36(5,6)20-17-27(3)31-18-21-38(8)34-15-14-32-28(4)33(43-35(42)16-11-29-9-12-30(41)13-10-29)19-22-39(32)25-40(34,39)24-23-37(31,38)7/h9-13,16,27-28,31-34,41H,1,14-15,17-25H2,2-8H3/b16-11+/t27-,28+,31-,32+,33+,34+,37-,38+,39-,40+/m1/s1
InChIKey: InChIKey=ZBFQUNDXQCXJAU-IDCRCVEESA-N
Formula: C40H58O3
Molecular Weight: 586.888214
Exact Mass: 586.438596
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bi, Z.M., Wang, Z.T., Xu, L.S. J Integr Plant Biol (2005) 47, 116-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 31.1 |
| 2 (CH2) | 35.1 |
| 3 (CH) | 78.7 |
| 4 (CH) | 41.7 |
| 5 (CH) | 43.5 |
| 6 (CH2) | 24.7 |
| 7 (CH2) | 28.1 |
| 8 (CH) | 46.9 |
| 9 (C) | 23.7 |
| 10 (C) | 29.4 |
| 11 (CH2) | 25.1 |
| 12 (CH2) | 35.4 |
| 13 (C) | 45.3 |
| 14 (C) | 48.9 |
| 15 (CH2) | 32.8 |
| 16 (CH2) | 27.3 |
| 17 (CH) | 52.1 |
| 18 (CH3) | 17.8 |
| 19 (CH2) | 27 |
| 20 (CH) | 36.6 |
| 21 (CH3) | 18.5 |
| 22 (CH2) | 30.8 |
| 23 (CH2) | 37.4 |
| 24 (C) | 38.7 |
| 25 (C) | 152.4 |
| 26 (CH2) | 109.3 |
| 27 (CH3) | 19.4 |
| 28 (CH3) | 14.5 |
| 30 (CH3) | 19.1 |
| 3a (C) | 167.2 |
| 3b (CH) | 116.4 |
| 3c (CH) | 144 |
| 3d (C) | 127.5 |
| 3e (CH) | 129.9 |
| 3f (CH) | 115.8 |
| 3g (C) | 157.4 |
| 3h (CH) | 115.8 |
| 3i (CH) | 129.9 |
| 24a (CH3) | 27.2 |
| 24b (CH3) | 27.5 |
