Spektraris NMR
Quadrangularic acid F
Common Name: Quadrangularic acid F
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O8/c1-26(2,39-37)12-7-8-18(24(34)35)19-11-13-28(4)20-9-10-21-29(5,25(36)38-6)22(32)16-23(33)31(21)17-30(20,31)15-14-27(19,28)3/h7,12,18-23,32-33,37H,8-11,13-17H2,1-6H3,(H,34,35)/b12-7+/t18-,19-,20+,21+,22+,23+,27-,28+,29+,30+,31-/m1/s1
InChIKey: InChIKey=MDZACYBINFCJBT-OZURKETISA-N
Formula: C31H48O8
Molecular Weight: 548.709208
Exact Mass: 548.334919
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Banskota, A.H., Tezuka, Y., Tran, K.Q., Tanaka, K., Saiki, I., Kadota, S. J Nat Prod (2000) 63, 57-64
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 (CH) | 72.1 |
| 2 (CH2) | 38.6 |
| 3 (CH) | 70.4 |
| 4 (C) | 56 |
| 5 (CH) | 37.9 |
| 6 (CH2) | 23.2 |
| 7 (CH2) | 26 |
| 8 (CH) | 47.8 |
| 9 (C) | 20.8 |
| 10 (C) | 30.3 |
| 11 (CH2) | 25.7 |
| 12 (CH2) | 30.6 |
| 13 (C) | 45.7 |
| 14 (C) | 48.9 |
| 15 (CH2) | 35.4 |
| 16 (CH2) | 27.3 |
| 17 (CH) | 49.2 |
| 18 (CH3) | 18.1 |
| 19 (CH2) | 29.6 |
| 20 (CH) | 49.5 |
| 21 (C) | 177.8 |
| 22 (CH2) | 37.8 |
| 23 (CH) | 127.5 |
| 24 (CH) | 137.5 |
| 25 (C) | 81.1 |
| 26 (CH3) | 25.3 |
| 27 (CH3) | 24.9 |
| 28 (C) | 178.1 |
| 29 (CH3) | 9.4 |
| 30 (CH3) | 19.4 |
| 28a (CH3) | 51.4 |
