Spektraris NMR
CHEMBL452628
Common Name: CHEMBL452628
Synonyms: CHEMBL452628
CAS Registry Number:
InChI: InChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16+/t25-,27+,28-,29+,30+,31+,33-/m1/s1
InChIKey: InChIKey=BQOJFPTWLOFINV-HWZARPHISA-N
Formula: C33H40O10
Molecular Weight: 596.665964
Exact Mass: 596.262148
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wang, S.K., Huang, M.J., Duh, C.Y. J Nat Prod (2006) 69, 1411-6
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Xenicanes; 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) | 150.2 |
| 2 (CH) | 42 |
| 3 (CH) | 38.1 |
| 4 (CH2) | 28.9 |
| 5 (CH2) | 40.8 |
| 6 (C) | 137.6 |
| 7 (CH) | 122.4 |
| 8 (CH) | 78.2 |
| 9 (CH) | 81.7 |
| 10 (C) | 113.2 |
| 11 (CH) | 71.6 |
| 12 (CH) | 70.7 |
| 13 (CH) | 117.9 |
| 14 (C) | 141.1 |
| 15 (CH3) | 18.9 |
| 16 (CH3) | 25.9 |
| 17 (CH) | 137.4 |
| 18 (CH) | 91.9 |
| 19 (CH2) | 115.6 |
| 20 (CH3) | 18.3 |
| 8a (C) | 166.3 |
| 8b (C) | 130.1 |
| 8c (CH) | 129.6 |
| 8d (CH) | 128.5 |
| 8e (CH) | 133.3 |
| 8f (CH) | 128.5 |
| 8g (CH) | 129.6 |
| 11a (C) | 170 |
| 11b (CH3) | 21.1 |
| 12a (C) | 170.4 |
| 12b (CH3) | 21.1 |
| 18a (C) | 169.9 |
| 18b (CH3) | 21.1 |
