Spektraris NMR
Gagunin J
Common Name: Gagunin J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H58O11/c1-11-15-26(40)45-24-19-36(9)23(18-21(7)31(43)33(44-22(8)38)34(36)48-28(42)17-13-3)30-29(20(5)6)32(46-27(41)16-12-2)35(37(24,30)10)47-25(39)14-4/h18,20,23-24,29-35,43H,11-17,19H2,1-10H3/t23-,24+,29-,30+,31+,32-,33+,34-,35+,36-,37+/m1/s1
InChIKey: InChIKey=ACETYDTUPLBCGS-NHSDXWANSA-N
Formula: C37H58O11
Molecular Weight: 678.851246
Exact Mass: 678.397913
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) | 36.2 |
| 2 (CH) | 137.3 |
| 3 (C) | 131.8 |
| 4 (CH) | 74.4 |
| 5 (CH) | 72.6 |
| 6 (CH) | 78 |
| 7 (C) | 44.7 |
| 8 (CH2) | 36.4 |
| 9 (CH) | 74 |
| 10 (C) | 47.5 |
| 11 (CH) | 78.9 |
| 12 (CH) | 80.4 |
| 13 (CH) | 52.3 |
| 14 (CH) | 53.3 |
| 15 (CH) | 23.8 |
| 16 (CH3) | 21.9 |
| 17 (CH3) | 23.5 |
| 18 (CH3) | 24 |
| 19 (CH3) | 14.1 |
| 20 (CH3) | 22.6 |
| 5a (C) | 169.7 |
| 5b (CH3) | 21.2 |
| 6a (C) | 172.4 |
| 6b (CH2) | 36.5 |
| 6c (CH2) | 18.4 |
| 6d (CH3) | 13.8 |
| 9a (C) | 173.3 |
| 9b (CH2) | 36.3 |
| 9c (CH2) | 18.4 |
| 9d (CH3) | 13.7 |
| 11a (C) | 171.5 |
| 11b (CH2) | 27.6 |
| 11c (CH3) | 9.1 |
| 12a (C) | 172.6 |
| 12b (CH2) | 36.4 |
| 12c (CH2) | 18.6 |
| 12d (CH3) | 13.6 |
