Spektraris NMR
Gagunin O
Common Name: Gagunin O
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H60O11/c1-11-15-26(40)46-25-20-37(9)24(19-22(7)33(45-23(8)39)32(44)35(37)48-28(42)17-13-3)31-30(21(5)6)34(47-27(41)16-12-2)36(38(25,31)10)49-29(43)18-14-4/h19,21,24-25,30-36,44H,11-18,20H2,1-10H3/t24-,25+,30-,31+,32+,33+,34-,35-,36+,37-,38+/m1/s1
InChIKey: InChIKey=MIKVSZXTTYIXJT-RLZBCHFNSA-N
Formula: C38H60O11
Molecular Weight: 692.877864
Exact Mass: 692.413563
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) | 37.4 |
| 2 (CH) | 138.6 |
| 3 (C) | 131.6 |
| 4 (CH) | 78.4 |
| 5 (CH) | 69.1 |
| 6 (CH) | 82 |
| 7 (C) | 44.1 |
| 8 (CH2) | 36.5 |
| 9 (CH) | 74 |
| 10 (C) | 47.9 |
| 11 (CH) | 79 |
| 12 (CH) | 81.5 |
| 13 (CH) | 52.3 |
| 14 (CH) | 54.4 |
| 15 (CH) | 23.8 |
| 16 (CH3) | 21.3 |
| 17 (CH3) | 23.3 |
| 18 (CH3) | 23.9 |
| 19 (CH3) | 15 |
| 20 (CH3) | 23.5 |
| 4a (C) | 170.3 |
| 4b (CH3) | 20.9 |
| 6a (C) | 174.4 |
| 6b (CH2) | 36.3 |
| 6c (CH2) | 18.5 |
| 6d (CH3) | 13.7 |
| 9a (C) | 173.5 |
| 9b (CH2) | 36.3 |
| 9c (CH2) | 18.4 |
| 9d (CH3) | 13.6 |
| 11a (C) | 170.6 |
| 11b (CH2) | 36.3 |
| 11c (CH2) | 18.5 |
| 11d (CH3) | 13.8 |
| 12a (C) | 172.5 |
| 12b (CH2) | 36.5 |
| 12c (CH2) | 18.6 |
| 12d (CH3) | 13.5 |
