Spektraris NMR
Gagunin N
Common Name: Gagunin N
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O9/c1-10-12-24(35)40-22-15-32(9)23(38-19(6)33)16-31(8)21(27(32)26(22)17(3)4)14-18(5)29(39-20(7)34)28(37)30(31)41-25(36)13-11-2/h14,17,21-23,26-30,37H,10-13,15-16H2,1-9H3/t21-,22+,23+,26+,27+,28+,29+,30-,31-,32+/m1/s1
InChIKey: InChIKey=PZBZPMVERFDPDD-AQEUHLRASA-N
Formula: C32H50O9
Molecular Weight: 578.735231
Exact Mass: 578.345483
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jang, K.H., Jeon, J.E., Ryu, S., Lee, H.S., Oh, K.B., Shin, J. J Nat Prod (2008) 71, 1701-7
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Homoverrucosanes; 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 (CH) | 37.2 |
| 2 (CH) | 139.5 |
| 3 (C) | 131.2 |
| 4 (CH) | 78.6 |
| 5 (CH) | 69.1 |
| 6 (CH) | 82.3 |
| 7 (C) | 44.1 |
| 8 (CH2) | 36.6 |
| 9 (CH) | 75 |
| 10 (C) | 44.7 |
| 11 (CH2) | 41.6 |
| 12 (CH) | 77.9 |
| 13 (CH) | 55.2 |
| 14 (CH) | 53.8 |
| 15 (CH) | 23.9 |
| 16 (CH3) | 21.5 |
| 17 (CH3) | 23.3 |
| 18 (CH3) | 23.8 |
| 19 (CH3) | 15.1 |
| 20 (CH3) | 30.5 |
| 4a (C) | 170.2 |
| 4b (CH3) | 20.9 |
| 6a (C) | 174.4 |
| 6b (CH2) | 36.4 |
| 6c (CH2) | 18.4 |
| 6d (CH3) | 13.6 |
| 9a (C) | 170.9 |
| 9b (CH3) | 21.3 |
| 12a (C) | 173.4 |
| 12b (CH2) | 36.5 |
| 12c (CH2) | 18.5 |
| 12d (CH3) | 13.6 |
