Spektraris NMR
Acantrifoic acid A
Common Name: Acantrifoic acid A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
InChIKey: InChIKey=LIKVRUAPPXCRHS-ZESURFQCSA-N
Formula: C32H48O7
Molecular Weight: 544.720539
Exact Mass: 544.340004
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kiem, P.V., Cai, X.F., Minh, C.V., Lee, J.J., Kim, Y.H. Chem Pharm Bull (2003) 51, 1432-5
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 33.4 |
| 2 (CH2) | 22.8 |
| 3 (CH) | 76 |
| 4 (C) | 50.2 |
| 5 (CH) | 46 |
| 6 (CH2) | 21.6 |
| 7 (CH2) | 34.5 |
| 8 (C) | 41.7 |
| 9 (CH) | 51 |
| 10 (C) | 37.1 |
| 11 (CH2) | 21.1 |
| 12 (CH2) | 27.1 |
| 13 (CH) | 38.5 |
| 14 (C) | 42.9 |
| 15 (CH2) | 30.2 |
| 16 (CH2) | 32.7 |
| 17 (C) | 56.6 |
| 18 (CH) | 50.1 |
| 19 (CH) | 43.5 |
| 20 (C) | 157 |
| 21 (CH2) | 33 |
| 22 (CH2) | 37.4 |
| 23 (C) | 177.7 |
| 24 (CH3) | 17.5 |
| 25 (CH3) | 16.6 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 15.2 |
| 28 (C) | 178.8 |
| 29 (CH2) | 106 |
| 30 (CH2) | 64.5 |
| 3a (C) | 170 |
| 3b (CH3) | 21.2 |
