Spektraris NMR
Caudatoside C hexaacetate
Common Name: Caudatoside C hexaacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H44O19/c1-17-29-30(33(31(17)51-20(4)41)56-28(45)14-11-24-9-12-25(13-10-24)50-19(3)40)26(36(46)47-8)15-49-37(29)57-38-35(54-23(7)44)34(53-22(6)43)32(52-21(5)42)27(55-38)16-48-18(2)39/h9-15,17,27,29-35,37-38H,16H2,1-8H3/b14-11+/t17-,27+,29+,30+,31+,32+,33-,34-,35+,37-,38-/m0/s1
InChIKey: InChIKey=OWDSTFJHWDBRGY-PTKRPLNGSA-N
Formula: C38H44O19
Molecular Weight: 804.746051
Exact Mass: 804.247679
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) | 93.79 |
| 3 (CH) | 151.65 |
| 4 (C) | 109.51 |
| 5 (CH) | 35.39 |
| 6 (CH) | 75.71 |
| 7 (CH) | 78.12 |
| 8 (CH) | 35.91 |
| 9 (CH) | 38.6 |
| 10 (CH3) | 13.22 |
| 11 (C) | 165.93 |
| 1' (CH) | 95.48 |
| 2' (CH) | 70.44 |
| 3' (CH) | 72.36 |
| 4' (CH) | 68.03 |
| 5' (CH) | 72.16 |
| 6' (CH2) | 61.62 |
| 6a (C) | 165.23 |
| 6b (CH) | 117.74 |
| 6c (CH) | 143.89 |
| 6d (C) | 131.9 |
| 6e (CH) | 129.16 |
| 6f (CH) | 122.05 |
| 6g (C) | 151.97 |
| 6h (CH) | 122.05 |
| 6i (CH) | 129.16 |
| 6ga (C) | 168.91 |
| 6gb (CH3) | 20.19 |
| 7a (C) | 168.97 |
| 7b (CH3) | 20.67 |
| 11a (CH3) | 51.62 |
| 2'a (C) | 169.21 |
| 2'b (CH3) | 20.84 |
| 3'a (C) | 169.97 |
| 3'b (CH3) | 20.88 |
| 4'a (C) | 170.19 |
| 4'b (CH3) | 20.67 |
| 6'a (C) | 170.43 |
| 6'b (CH3) | 21.23 |
