Spektraris NMR
210108-86-4
Common Name: 210108-86-4
Synonyms: 210108-86-4
CAS Registry Number:
InChI: InChI=1S/C39H50O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(53-36(46)28-15-13-12-14-16-28)38(11,54-27(8)45)19-39(29,47)33(20)51-25(6)43/h12-18,20,29-35,47H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,33-,34+,35+,38+,39+/m0/s1
InChIKey: InChIKey=AHHKCKIAGSAXCR-DXFPZIRUSA-N
Formula: C39H50O15
Molecular Weight: 758.806812
Exact Mass: 758.314971
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jakupovic, J., Morgenstern, T., Bittner, M., Silva, M. Phytochemistry (1998) 47, 1601-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Jatrophanes; 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 (CH2) | 50.4 |
| 2 (C) | 88.3 |
| 3 (CH) | 80.5 |
| 4 (CH) | 44.6 |
| 5 (CH) | 71.5 |
| 6 (C) | 143.4 |
| 7 (CH) | 67.8 |
| 8 (CH) | 70.6 |
| 9 (CH) | 80.2 |
| 10 (C) | 40.7 |
| 11 (CH) | 134.1 |
| 12 (CH) | 131.3 |
| 13 (CH) | 37.3 |
| 14 (CH) | 79.4 |
| 15 (C) | 83.8 |
| 16 (CH3) | 23.7 |
| 17 (CH2) | 110.1 |
| 18 (CH3) | 27 |
| 19 (CH3) | 26.4 |
| 20 (CH3) | 23.6 |
| 2a (C) | 170.6 |
| 2b (CH3) | 22.3 |
| 3a (C) | 164.8 |
| 3b (C) | 130 |
| 3c (CH) | 129.7 |
| 3d (CH) | 128.4 |
| 3e (CH) | 133.2 |
| 3f (CH) | 128.4 |
| 3g (CH) | 129.7 |
| 5a (C) | 170.4 |
| 5b (CH3) | 21.9 |
| 7a (C) | 169.7 |
| 7b (CH3) | 21 |
| 8a (C) | 169.7 |
| 8b (CH3) | 20.8 |
| 9a (C) | 168.9 |
| 9b (CH3) | 20.6 |
| 14a (C) | 168.1 |
| 14b (CH3) | 20.5 |
