Spektraris NMR
Isoneriucoumaric acid
Common Name: Isoneriucoumaric acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(33(42)35(3,4)29(36)17-18-38(30,37)7)45-31(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40,42H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29+,30-,32+,33+,36+,37-,38-,39+/m1/s1
InChIKey: InChIKey=LPLNPAQMNWFTAI-SVRRIJHPSA-N
Formula: C39H54O6
Molecular Weight: 618.84393
Exact Mass: 618.392039
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Siddiqui S., Siddiqui B.S., Hafeez F., Begwn S. Planta Med (1987) 53, 424
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 46.9 |
| 2 (CH) | 68.9 |
| 3 (CH) | 83.8 |
| 4 (C) | 39 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 32.7 |
| 8 (C) | 40.2 |
| 9 (CH) | 47.5 |
| 10 (C) | 38.5 |
| 11 (CH2) | 23.6 |
| 12 (CH) | 125.3 |
| 13 (C) | 138.1 |
| 14 (C) | 42.1 |
| 15 (CH2) | 28 |
| 16 (CH2) | 24.2 |
| 17 (C) | 48.1 |
| 18 (CH) | 52.8 |
| 19 (CH) | 39.1 |
| 20 (CH) | 39 |
| 21 (CH2) | 30.6 |
| 22 (CH2) | 36.7 |
| 23 (CH3) | 28 |
| 24 (CH3) | 17 |
| 25 (CH3) | 17 |
| 26 (CH3) | 17 |
| 27 (CH3) | 23.7 |
| 28 (C) | 177.9 |
| 29 (CH3) | 17 |
| 30 (CH3) | 21.1 |
| 2a (C) | 169 |
| 2b (CH) | 116 |
| 2c (CH) | 146.9 |
| 2d (C) | 130 |
| 2e (CH) | 132.4 |
| 2f (CH) | 116 |
| 2g (C) | 161.5 |
| 2h (CH) | 116 |
| 2i (CH) | 132.4 |
