Spektraris NMR
Gagunin Q
Common Name: Gagunin Q
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H62O11/c1-11-16-27(41)46-25-21-38(9)24(20-23(8)33(45)35(47-26(40)15-5)36(38)49-29(43)18-13-3)32-31(22(6)7)34(48-28(42)17-12-2)37(39(25,32)10)50-30(44)19-14-4/h20,22,24-25,31-37,45H,11-19,21H2,1-10H3/t24-,25+,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1
InChIKey: InChIKey=SZVUOCJFUXHIPT-PZEOZJNESA-N
Formula: C39H62O11
Molecular Weight: 706.904481
Exact Mass: 706.429213
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) | 36.5 |
| 2 (CH) | 137.2 |
| 3 (C) | 131.9 |
| 4 (CH) | 74.5 |
| 5 (CH) | 72.5 |
| 6 (CH) | 77.9 |
| 7 (C) | 44.7 |
| 8 (CH2) | 36.2 |
| 9 (CH) | 74 |
| 10 (C) | 47.5 |
| 11 (CH) | 78.8 |
| 12 (CH) | 80.5 |
| 13 (CH) | 52.5 |
| 14 (CH) | 53.3 |
| 15 (CH) | 23.7 |
| 16 (CH3) | 21.7 |
| 17 (CH3) | 23.5 |
| 18 (CH3) | 24 |
| 19 (CH3) | 14.1 |
| 20 (CH3) | 22.6 |
| 5a (C) | 173.6 |
| 5b (CH2) | 27.7 |
| 5c (CH3) | 9 |
| 6a (C) | 172.4 |
| 6b (CH2) | 36.3 |
| 6c (CH2) | 18.4 |
| 6d (CH3) | 13.6 |
| 9a (C) | 173.4 |
| 9b (CH2) | 36.3 |
| 9c (CH2) | 18.4 |
| 9d (CH3) | 13.8 |
| 11a (C) | 170.9 |
| 11b (CH2) | 36.3 |
| 11c (CH2) | 18.4 |
| 11d (CH3) | 13.7 |
| 12a (C) | 172.6 |
| 12b (CH2) | 36.4 |
| 12c (CH2) | 18.6 |
| 12d (CH3) | 13.8 |
