Spektraris NMR
Kotschyins B
Common Name: Kotschyins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H52O16/c1-20(2)30(46)52-32-39-26(17-28(45)48-11)33(6,29(50-21(3)41)24-12-15-49-18-24)13-14-37(39)35(8)25(16-27(44)47-10)34(7)19-38(35,55-36(9,54-37)56-39)40(32,53-23(5)43)31(34)51-22(4)42/h12,15,18,20,25-26,29,31-32H,13-14,16-17,19H2,1-11H3/t25-,26+,29-,31-,32-,33+,34-,35-,36?,37-,38+,39+,40-/m0/s1
InChIKey: InChIKey=LEUHUAIWOZIKKL-PZKKJOEASA-N
Formula: C40H52O16
Molecular Weight: 788.832834
Exact Mass: 788.325536
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) | 85.5 |
| 2 (C) | 86.7 |
| 3 (CH) | 81.4 |
| 4 (C) | 46.3 |
| 5 (CH) | 35.7 |
| 6 (CH2) | 34 |
| 7 (C) | 172.5 |
| 8 (C) | 86.5 |
| 9 (C) | 87.2 |
| 10 (C) | 46 |
| 11 (CH2) | 25.8 |
| 12 (CH2) | 31.8 |
| 13 (C) | 39.4 |
| 14 (CH) | 47.8 |
| 15 (CH2) | 31.5 |
| 16 (C) | 174.7 |
| 17 (CH) | 71.2 |
| 18 (CH3) | 21.2 |
| 19 (CH3) | 16.7 |
| 20 (C) | 123.3 |
| 21 (CH) | 142.8 |
| 22 (CH) | 109.8 |
| 23 (CH) | 141.6 |
| 28 (CH3) | 14.9 |
| 29 (CH2) | 40.5 |
| 30 (CH) | 70 |
| 2a (C) | 170.2 |
| 2b (CH3) | 22.2 |
| 3a (C) | 170.6 |
| 3b (CH3) | 21.5 |
| 7a (CH3) | 52 |
| 8a (C) | 119 |
| 8b (CH3) | 21.2 |
| 16a (CH3) | 51.7 |
| 17a (C) | 169.2 |
| 17b (CH3) | 21.5 |
| 30a (C) | 174.2 |
| 30b (CH) | 34.5 |
| 30c (CH3) | 18.6 |
| 30ba (CH3) | 18.1 |
