Spektraris NMR
Caudatoside B pentaacetate
Common Name: Caudatoside B pentaacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H42O17/c1-17-27-28(31(48-20(4)39)29(17)52-26(42)14-13-23-11-9-8-10-12-23)24(34(43)44-7)15-46-35(27)53-36-33(50-22(6)41)32(49-21(5)40)30(47-19(3)38)25(51-36)16-45-18(2)37/h8-15,17,25,27-33,35-36H,16H2,1-7H3/b14-13+/t17-,25+,27+,28+,29+,30+,31-,32-,33+,35-,36-/m0/s1
InChIKey: InChIKey=IJSWDFIUUACJGQ-IFKBELQRSA-N
Formula: C36H42O17
Molecular Weight: 746.709888
Exact Mass: 746.2422
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) | 93.8 |
| 3 (CH) | 151.46 |
| 4 (C) | 109.74 |
| 5 (CH) | 35.26 |
| 6 (CH) | 75.7 |
| 7 (CH) | 78.23 |
| 8 (CH) | 36.51 |
| 9 (CH) | 38.77 |
| 10 (CH3) | 13.32 |
| 11 (C) | 165.97 |
| 1' (CH) | 95.44 |
| 2' (CH) | 70.44 |
| 3' (CH) | 72.35 |
| 4' (CH) | 68.02 |
| 5' (CH) | 72.15 |
| 6' (CH2) | 61.6 |
| 6a (C) | 168.92 |
| 6b (CH3) | 20.19 |
| 7a (C) | 165.97 |
| 7b (CH) | 117.27 |
| 7c (CH) | 145.25 |
| 7d (C) | 134.09 |
| 7e (CH) | 128.05 |
| 7f (CH) | 128.75 |
| 7g (CH) | 130.3 |
| 7h (CH) | 128.75 |
| 7i (CH) | 128.05 |
| 11a (CH3) | 51.56 |
| 2'a (C) | 169.21 |
| 2'b (CH3) | 20.83 |
| 3'a (C) | 169.34 |
| 3'b (CH3) | 20.97 |
| 4'a (C) | 169.97 |
| 4'b (CH3) | 20.67 |
| 6'a (C) | 170.42 |
| 6'b (CH3) | 20.67 |
