Spektraris NMR
Gagunin I
Common Name: Gagunin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H56O11/c1-11-14-25(39)45-31-28(19(4)5)29-23-17-20(6)30(42)32(44-22(8)38)33(46-26(40)15-12-2)35(23,9)18-24(43-21(7)37)36(29,10)34(31)47-27(41)16-13-3/h17,19,23-24,28-34,42H,11-16,18H2,1-10H3/t23-,24+,28-,29+,30+,31-,32+,33-,34+,35-,36+/m1/s1
InChIKey: InChIKey=VPZWHHFNDPXINY-QHZQYIMRSA-N
Formula: C36H56O11
Molecular Weight: 664.824629
Exact Mass: 664.382263
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) | 36.3 |
| 2 (CH) | 137.2 |
| 3 (C) | 131.9 |
| 4 (CH) | 74.4 |
| 5 (CH) | 72.7 |
| 6 (CH) | 77.9 |
| 7 (C) | 44.7 |
| 8 (CH2) | 36.4 |
| 9 (CH) | 74.2 |
| 10 (C) | 47.5 |
| 11 (CH) | 78.8 |
| 12 (CH) | 80.4 |
| 13 (CH) | 52.5 |
| 14 (CH) | 53.3 |
| 15 (CH) | 23.7 |
| 16 (CH3) | 21.7 |
| 17 (CH3) | 23.4 |
| 18 (CH3) | 24 |
| 19 (CH3) | 14.1 |
| 20 (CH3) | 22.6 |
| 5a (C) | 170 |
| 5b (CH3) | 21.1 |
| 6a (C) | 172.4 |
| 6b (CH2) | 36.2 |
| 6c (CH2) | 18.4 |
| 6d (CH3) | 13.7 |
| 9a (C) | 170.6 |
| 9b (CH3) | 21.2 |
| 11a (C) | 170.7 |
| 11b (CH2) | 36.1 |
| 11c (CH2) | 18.5 |
| 11d (CH3) | 13.8 |
| 12a (C) | 172.5 |
| 12b (CH2) | 36.5 |
| 12c (CH2) | 18.6 |
| 12d (CH3) | 13.8 |
