Spektraris NMR
Kotschyins A
Common Name: Kotschyins A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H48O16/c1-19(2)29(45)51-31-38-25(15-26(43)46-9)32(6,28(49-20(3)40)23-10-13-47-16-23)11-12-36(38)35-18-48-27(44)14-24(35)33(7)17-37(35,54-34(8,53-36)55-38)39(31,52-22(5)42)30(33)50-21(4)41/h10,13,16,19,24-25,28,30-31H,11-12,14-15,17-18H2,1-9H3/t24-,25+,28-,30-,31-,32+,33-,34?,35-,36-,37+,38+,39-/m0/s1
InChIKey: InChIKey=PLNWCPKDDIKITN-GDTNESJVSA-N
Formula: C39H48O16
Molecular Weight: 772.790335
Exact Mass: 772.294235
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Hay, A.E., Ioset, J.R., Ahua, K.M., Diallo, D., Brun, R., Hostettmann, K. J Nat Prod (2007) 70, 9-13
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Limonoids; 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 (C) | 86.4 |
| 2 (C) | 86.1 |
| 3 (CH) | 81.5 |
| 4 (C) | 46.3 |
| 5 (CH) | 33.2 |
| 6 (CH2) | 31.2 |
| 7 (C) | 171.6 |
| 8 (C) | 86.7 |
| 9 (C) | 85.4 |
| 10 (C) | 45.4 |
| 11 (CH2) | 26.2 |
| 12 (CH2) | 31.8 |
| 13 (C) | 39.3 |
| 14 (CH) | 47.7 |
| 15 (CH2) | 31.2 |
| 16 (C) | 174.3 |
| 17 (CH) | 70.5 |
| 18 (CH3) | 21.6 |
| 19 (CH2) | 69.2 |
| 20 (C) | 122.6 |
| 21 (CH) | 143.3 |
| 22 (CH) | 109.5 |
| 23 (CH) | 142.3 |
| 28 (CH3) | 14 |
| 29 (CH2) | 39.3 |
| 30 (CH) | 69.5 |
| 2a (C) | 170.3 |
| 2b (CH3) | 22.1 |
| 3a (C) | 169.9 |
| 3b (CH3) | 21.6 |
| 8a (C) | 119.6 |
| 8b (CH3) | 21 |
| 16a (CH3) | 51.8 |
| 17a (C) | 169.3 |
| 17b (CH3) | 21.5 |
| 30a (C) | 174.4 |
| 30b (CH) | 34.5 |
| 30c (CH3) | 18.4 |
| 30ba (CH3) | 17.8 |
