Spektraris NMR
2-O-(trans-p-Coumaroyl)-ceanothanolic acid
Common Name: 2-O-(trans-p-Coumaroyl)-ceanothanolic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-36(5)27(32(26)39)13-14-30-37(36,6)18-17-29-35(3,4)33(42)28(38(29,30)7)22-45-31(41)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40,42H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30-,32+,33+,36+,37+,38-,39-/m0/s1
InChIKey: InChIKey=MSWXOBSOIDJLPM-IYXPNRLESA-N
Formula: C39H54O6
Molecular Weight: 618.84393
Exact Mass: 618.392039
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Lee, S.S., Shy, S.N., Liu, K.C.S. Phytochemistry (1997) 46, 549-54
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) | 65.7 |
| 2 (CH) | 62.3 |
| 3 (CH) | 84.2 |
| 4 (C) | 39.7 |
| 5 (CH) | 60.4 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 35.1 |
| 8 (C) | 42.5 |
| 9 (CH) | 50.8 |
| 10 (C) | 44.6 |
| 11 (CH2) | 23.9 |
| 12 (CH2) | 25.9 |
| 13 (CH) | 38.7 |
| 14 (C) | 43.3 |
| 15 (CH2) | 30.6 |
| 16 (CH2) | 33.1 |
| 17 (C) | 56.6 |
| 18 (CH) | 50.8 |
| 19 (CH) | 47.9 |
| 20 (C) | 151.3 |
| 21 (CH2) | 31.3 |
| 22 (CH2) | 37.7 |
| 23 (CH3) | 26.5 |
| 24 (CH3) | 25.8 |
| 25 (CH3) | 14.7 |
| 26 (CH3) | 17.3 |
| 27 (CH3) | 15 |
| 28 (C) | 178.8 |
| 29 (CH2) | 110.1 |
| 30 (CH3) | 19.6 |
| 1a (C) | 167.8 |
| 1b (CH) | 115.8 |
| 1c (CH) | 145.1 |
| 1d (C) | 126.4 |
| 1e (CH) | 130.8 |
| 1f (CH) | 116 |
| 1g (C) | 161.4 |
| 1h (CH) | 116 |
| 1i (CH) | 130.8 |
