Spektraris NMR
3-O-trans-p-coumaroyltormentic acid
Common Name: 3-O-trans-p-coumaroyltormentic acid
Synonyms: 3-O-trans-p-coumaroyltormentic acid
CAS Registry Number:
InChI: InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1
InChIKey: InChIKey=BZORLJPADUHVJE-QWBBESJSSA-N
Formula: C39H54O7
Molecular Weight: 634.843335
Exact Mass: 634.386954
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Taniguchi, S., Imayoshi, Y., Kobayashi, E., Takamatsu, Y., Ito, H., Hatano, T., Sakagami, H., Tokuda, H., Nishino, H., Sugita, D., Shimura, S., Yoshida, T. Phytochemistry (2002) 59, 315-23
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) | 48.6 |
| 2 (CH) | 66.4 |
| 3 (CH) | 85.1 |
| 4 (C) | 39.8 |
| 5 (CH) | 55.6 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 33.3 |
| 8 (C) | 40.4 |
| 9 (CH) | 47.7 |
| 10 (C) | 8.4 |
| 11 (CH2) | 24.1 |
| 12 (CH) | 127.8 |
| 13 (C) | 140.1 |
| 14 (C) | 42.2 |
| 15 (CH2) | 29.3 |
| 16 (CH2) | 26.4 |
| 17 (C) | 48.3 |
| 18 (CH) | 54.6 |
| 19 (C) | 72.7 |
| 20 (CH) | 42.4 |
| 21 (CH2) | 27 |
| 22 (CH2) | 38.5 |
| 23 (CH3) | 29 |
| 24 (CH3) | 18.2 |
| 25 (CH3) | 16.8 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 24.7 |
| 28 (C) | 180.8 |
| 29 (CH3) | 27.1 |
| 30 (CH3) | 16.8 |
| 3a (C) | 167.9 |
| 3b (CH) | 117.1 |
| 3c (CH) | 144.7 |
| 3d (C) | 126.3 |
| 3e (CH) | 130.6 |
| 3f (CH) | 116.8 |
| 3g (C) | 161.3 |
| 3h (CH) | 116.8 |
| 3i (CH) | 130.6 |
