Spektraris NMR
Caudatoside E heptaacetate
Common Name: Caudatoside E heptaacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H46O21/c1-17-31-32(35(33(17)55-21(5)44)60-30(48)13-11-25-10-12-27(53-19(3)42)28(14-25)54-20(4)43)26(38(49)50-9)15-52-39(31)61-40-37(58-24(8)47)36(57-23(7)46)34(56-22(6)45)29(59-40)16-51-18(2)41/h10-15,17,29,31-37,39-40H,16H2,1-9H3/b13-11+/t17-,29+,31+,32+,33+,34+,35-,36-,37+,39-,40-/m0/s1
InChIKey: InChIKey=PBOCXRFXINXDBY-JIGIYSIUSA-N
Formula: C40H46O21
Molecular Weight: 862.782214
Exact Mass: 862.253159
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ayers, S., Sneden, A.T. J Nat Prod (2002) 65, 1621-6
Species:
Notes: Family : Terpenoids, Type : Monoterpenoids, Group : Iridoids; 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) | 93.76 |
| 3 (CH) | 151.68 |
| 4 (C) | 109.44 |
| 5 (CH) | 35.35 |
| 6 (CH) | 75.8 |
| 7 (CH) | 78.06 |
| 8 (CH) | 35.9 |
| 9 (CH) | 38.57 |
| 10 (CH3) | 13.22 |
| 11 (C) | 165.92 |
| 1' (CH) | 95.45 |
| 2' (CH) | 70.41 |
| 3' (CH) | 72.34 |
| 4' (CH) | 67.98 |
| 5' (CH) | 72.13 |
| 6' (CH2) | 61.6 |
| 6a (C) | 164.96 |
| 6b (CH) | 118.74 |
| 6c (CH) | 143.08 |
| 6d (C) | 133.04 |
| 6e (CH) | 122.72 |
| 6f (C) | 142.26 |
| 6g (C) | 143.38 |
| 6h (CH) | 123.85 |
| 6i (CH) | 126.37 |
| 6fa (C) | 170.46 |
| 6fb (CH3) | 20.2 |
| 6ga (C) | 170.22 |
| 6gb (CH3) | 20.69 |
| 7a (C) | 167.85 |
| 7b (CH3) | 20.77 |
| 11a (CH3) | 51.65 |
| 2'a (C) | 168.92 |
| 2'b (CH3) | 20.73 |
| 3'a (C) | 167.95 |
| 3'b (CH3) | 20.86 |
| 4'a (C) | 169.23 |
| 4'b (CH3) | 20.89 |
| 6'a (C) | 170 |
| 6'b (CH3) | 20.69 |
