Spektraris NMR
CHEMBL509814
Common Name: CHEMBL509814
Synonyms: CHEMBL509814
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(49-35(44)27-14-12-11-13-15-27)21(3)30(46-23(5)39)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=ZTSSEYOOEGPYFY-YXHNETSESA-N
Formula: C37H46O13
Molecular Weight: 698.754767
Exact Mass: 698.293842
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, L.G., Tan, R.X. J Nat Prod (2001) 64, 1064-8
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) | 43.8 |
| 2 (CH) | 38 |
| 3 (CH) | 77 |
| 4 (CH) | 49.6 |
| 5 (CH) | 71.1 |
| 6 (C) | 139.2 |
| 7 (CH) | 67 |
| 8 (CH) | 70.2 |
| 9 (CH) | 81.2 |
| 10 (C) | 40.1 |
| 11 (CH) | 133.5 |
| 12 (CH) | 130.7 |
| 13 (CH) | 44.4 |
| 14 (C) | 204.4 |
| 15 (C) | 91.3 |
| 16 (CH3) | 14.1 |
| 17 (CH2) | 120.6 |
| 18 (CH3) | 25.4 |
| 19 (CH3) | 23.8 |
| 20 (CH3) | 20.4 |
| 3a (C) | 170.2 |
| 3b (CH3) | 21.4 |
| 5a (C) | 170 |
| 5b (CH3) | 20.9 |
| 7a (C) | 165.2 |
| 7b (C) | 130.5 |
| 7c (CH) | 129.7 |
| 7d (CH) | 128.7 |
| 7e (CH) | 135.3 |
| 7f (CH) | 128.7 |
| 7g (CH) | 129.7 |
| 8a (C) | 169.6 |
| 8b (CH3) | 20.7 |
| 9a (C) | 168.9 |
| 9b (CH3) | 20.5 |
| 15a (C) | 166.4 |
| 15b (CH3) | 20.2 |
