Spektraris NMR
O-Tetraacetyl-3-O-nicotinoyl-8-O-2'-(methylbutanoyl)-cyclomyrsinol
Common Name: O-Tetraacetyl-3-O-nicotinoyl-8-O-2'-(methylbutanoyl)-cyclomyrsinol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H49NO14/c1-10-18(2)33(46)52-29-25-15-36(8,53-22(6)43)26(25)30-37(9)35(50-21(5)42)39(54-23(7)44)14-19(3)28(51-34(47)24-12-11-13-40-16-24)27(39)32(49-20(4)41)38(30,17-48-37)31(29)45/h11-13,16,18-19,25-30,32,35H,10,14-15,17H2,1-9H3/t18?,19-,25+,26-,27+,28-,29+,30-,32+,35-,36-,37+,38-,39+/m0/s1
InChIKey: InChIKey=IKSFPUKDOHSFJX-ZQZVMEGUSA-N
Formula: C39H49N1O14
Molecular Weight: 755.806209
Exact Mass: 755.315305
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ahmad, V.U., Jassbi, A.R. J Nat Prod (1999) 62, 1016-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Cyclomyrsinanes; 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 (CH2) | 43.6 |
| 2 (CH) | 36.4 |
| 3 (CH) | 77.5 |
| 4 (CH) | 51.4 |
| 5 (CH) | 68.4 |
| 6 (C) | 62 |
| 7 (C) | 204.2 |
| 8 (CH) | 71 |
| 9 (CH) | 30 |
| 10 (C) | 78 |
| 11 (CH) | 41.4 |
| 12 (CH) | 41.9 |
| 13 (C) | 89.5 |
| 14 (CH) | 81.8 |
| 15 (C) | 90.1 |
| 16 (CH3) | 14.2 |
| 17 (CH2) | 67.3 |
| 18 (CH2) | 35.1 |
| 19 (CH3) | 24.4 |
| 20 (CH3) | 22.4 |
| 3a (C) | 163.8 |
| 3b (C) | 126.1 |
| 3c (CH) | 151.1 |
| 3d (CH) | 153.7 |
| 3e (CH) | 123.6 |
| 3f (CH) | 138.2 |
| 5a (C) | 170.6 |
| 5b (CH3) | 20.8 |
| 8a (C) | 174.5 |
| 8b (CH) | 40.9 |
| 8c (CH2) | 26.9 |
| 8d (CH3) | 11 |
| 8ba (CH3) | 15.5 |
| 10a (C) | 169.7 |
| 10b (CH3) | 21.3 |
| 14a (C) | 168.8 |
| 14b (CH3) | 21.7 |
| 15a (C) | 168.2 |
| 15b (CH3) | 23.9 |
