Spektraris NMR
Methyl 27-O-cis-caffeoylcylicodiscate
Common Name: Methyl 27-O-cis-caffeoylcylicodiscate
Synonyms: Methyl 27-O-cis-caffeoylcylicodiscate
CAS Registry Number:
InChI: InChI=1S/C40H56O7/c1-24(2)26-14-19-39(35(45)46-7)20-21-40(23-47-33(44)13-9-25-8-11-28(41)29(42)22-25)27(34(26)39)10-12-31-37(5)17-16-32(43)36(3,4)30(37)15-18-38(31,40)6/h8-9,11,13,22,26-27,30-32,34,41-43H,1,10,12,14-21,23H2,2-7H3/b13-9-/t26-,27+,30-,31+,32-,34+,37-,38+,39-,40-/m0/s1
InChIKey: InChIKey=SDHJQTVVRKHROZ-LBFXBFMXSA-N
Formula: C40H56O7
Molecular Weight: 648.869953
Exact Mass: 648.402604
NMR Solvent: M+M
MHz:
Calibration:
NMR references: 13C - Rudiyansyah, Garson, M.J. J Nat Prod (2006) 69, 1218-21
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) | 40.1 |
| 2 (CH2) | 28 |
| 3 (CH) | 79.5 |
| 4 (C) | 40 |
| 5 (CH) | 57 |
| 6 (CH2) | 19.4 |
| 7 (CH2) | 36.6 |
| 8 (C) | 42.7 |
| 9 (CH) | 53.3 |
| 10 (C) | 38.6 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 26.6 |
| 13 (CH) | 40.4 |
| 14 (C) | 46.8 |
| 15 (CH2) | 25.2 |
| 16 (CH2) | 33.5 |
| 17 (C) | 57.6 |
| 18 (CH) | 50.9 |
| 19 (CH) | 48.4 |
| 20 (C) | 151.6 |
| 21 (CH2) | 31.5 |
| 22 (CH2) | 37.7 |
| 23 (CH3) | 28.5 |
| 24 (CH3) | 16.1 |
| 25 (CH3) | 17.2 |
| 26 (CH3) | 17 |
| 27 (CH2) | 64.1 |
| 28 (C) | 178.1 |
| 29 (CH2) | 110.5 |
| 30 (CH3) | 19.6 |
| 27a (C) | 169 |
| 27b (CH) | 117.2 |
| 27c (CH) | 144.4 |
| 27d (C) | 128.4 |
| 27e (CH) | 118 |
| 27f (C) | 146 |
| 27g (C) | 148.3 |
| 27h (CH) | 115.8 |
| 27i (CH) | 124.3 |
| 28a (CH3) | 51.9 |
