Spektraris NMR
Quadrangularic acid J
Common Name: Quadrangularic acid J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O5/c1-19(9-8-13-26(2,3)36-7)20-12-14-28(5)21-10-11-22-29(6,25(34)35)23(32)17-24(33)31(22)18-30(21,31)16-15-27(20,28)4/h8,13,19-24,32-33H,9-12,14-18H2,1-7H3,(H,34,35)/b13-8+/t19-,20-,21+,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1
InChIKey: InChIKey=CJMHKPWFQAETJT-JPBBCIATSA-N
Formula: C31H50O5
Molecular Weight: 502.726875
Exact Mass: 502.365825
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) | 72.5 |
| 2 (CH2) | 38.8 |
| 3 (CH) | 70.7 |
| 4 (C) | 55.7 |
| 5 (CH) | 37.7 |
| 6 (CH2) | 23.4 |
| 7 (CH2) | 28.3 |
| 8 (CH) | 48.1 |
| 9 (C) | 20.8 |
| 10 (C) | 30.3 |
| 11 (CH2) | 26.2 |
| 12 (CH2) | 33.2 |
| 13 (C) | 45.5 |
| 14 (C) | 49.2 |
| 15 (CH2) | 35.9 |
| 16 (CH2) | 25.7 |
| 17 (CH) | 52.2 |
| 18 (CH3) | 18.4 |
| 19 (CH2) | 29.7 |
| 20 (CH) | 36.6 |
| 21 (CH3) | 18.6 |
| 22 (CH2) | 39.6 |
| 23 (CH) | 128.3 |
| 24 (CH) | 137.5 |
| 25 (C) | 74.8 |
| 26 (CH3) | 26.5 |
| 27 (CH3) | 26 |
| 28 (C) | 180 |
| 29 (CH3) | 9.7 |
| 30 (CH3) | 19.4 |
| 25a (CH3) | 50.1 |
