Spektraris NMR
CHEMBL526702
Common Name: CHEMBL526702
Synonyms: CHEMBL526702
CAS Registry Number:
InChI: InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)32(47-24(6)40)31(46-23(5)39)21(3)30(49-35(44)27-14-12-11-13-15-27)28-29(45-22(4)38)20(2)18-37(28,33(19)43)50-26(8)42/h11-17,19-20,28-32,34H,3,18H2,1-2,4-10H3/b17-16+/t19-,20-,28+,29-,30-,31-,32+,34+,37+/m0/s1
InChIKey: InChIKey=CCEJPZNXXDEIOF-YXHNETSESA-N
Formula: C37H46O13
Molecular Weight: 698.754767
Exact Mass: 698.293842
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Hohmann, J., Redei, D., Forgo, P., Molnar, J., Dombi, G., Zorig, T. J Nat Prod (2003) 66, 976-9
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) | 43.2 |
| 2 (CH) | 38.1 |
| 3 (CH) | 76.2 |
| 4 (CH) | 49.9 |
| 5 (CH) | 69.2 |
| 6 (C) | 142.1 |
| 7 (CH) | 68 |
| 8 (CH) | 70.1 |
| 9 (CH) | 80.6 |
| 10 (C) | 40.5 |
| 11 (CH) | 135.6 |
| 12 (CH) | 131 |
| 13 (CH) | 44.8 |
| 14 (C) | 204 |
| 15 (C) | 92.3 |
| 16 (CH3) | 14.4 |
| 17 (CH2) | 115.6 |
| 18 (CH3) | 23.4 |
| 19 (CH3) | 25.8 |
| 20 (CH3) | 19.9 |
| 3a (C) | 169.7 |
| 3b (CH3) | 21.5 |
| 5a (C) | 164.3 |
| 5b (C) | 130 |
| 5c (CH) | 129.8 |
| 5d (CH) | 128.2 |
| 5e (CH) | 133.1 |
| 5f (CH) | 128.2 |
| 5g (CH) | 129.8 |
| 7a (C) | 169.9 |
| 7b (CH3) | 21.3 |
| 8a (C) | 170 |
| 8b (CH3) | 20.7 |
| 9a (C) | 169.6 |
| 9b (CH3) | 20.6 |
| 15a (C) | 169.8 |
| 15b (CH3) | 21.2 |
