Spektraris NMR
210108-88-6
Common Name: 210108-88-6
Synonyms: 210108-88-6
CAS Registry Number:
InChI: InChI=1S/C39H52O14/c1-20(2)35(45)51-31-22(4)30(48-23(5)40)28-33(52-36(46)27-15-13-12-14-16-27)38(11,53-26(8)43)19-39(28,47)32(49-24(6)41)21(3)17-18-37(9,10)34(29(31)44)50-25(7)42/h12-18,20-21,28-34,44,47H,4,19H2,1-3,5-11H3/b18-17+/t21-,28-,29+,30-,31-,32-,33+,34+,38+,39+/m0/s1
InChIKey: InChIKey=WITHKWWZWFNDND-WZUBBBPASA-N
Formula: C39H52O14
Molecular Weight: 744.823288
Exact Mass: 744.335706
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) | 88.4 |
| 3 (CH) | 80.3 |
| 4 (CH) | 44.5 |
| 5 (CH) | 71.7 |
| 6 (C) | 144.4 |
| 7 (CH) | 67.9 |
| 8 (CH) | 70.1 |
| 9 (CH) | 86.1 |
| 10 (C) | 40 |
| 11 (CH) | 133.9 |
| 12 (CH) | 130.9 |
| 13 (CH) | 37.5 |
| 14 (CH) | 79.2 |
| 15 (C) | 84 |
| 16 (CH3) | 22.6 |
| 17 (CH2) | 109.4 |
| 18 (CH3) | 27.3 |
| 19 (CH3) | 23.1 |
| 20 (CH3) | 23.6 |
| 2a (C) | 171.9 |
| 2b (CH3) | 22.3 |
| 3a (C) | 164.8 |
| 3b (C) | 129.7 |
| 3c (CH) | 129.6 |
| 3d (CH) | 128.4 |
| 3e (CH) | 133.1 |
| 3f (CH) | 128.4 |
| 3g (CH) | 129.6 |
| 5a (C) | 170.6 |
| 5b (CH3) | 21 |
| 7a (C) | 174.6 |
| 7b (CH) | 33.9 |
| 7c (CH3) | 19.3 |
| 7ba (CH3) | 18.4 |
| 9a (C) | 170.3 |
| 9b (CH3) | 20.7 |
| 14a (C) | 168.4 |
| 14b (CH3) | 20.5 |
