Spektraris NMR
5,14-O-Dinicotinoyl-8-O-iso-buytryl-3,10,15-O-triacetyl-cyclomyrsinol
Common Name: 5,14-O-Dinicotinoyl-8-O-iso-buytryl-3,10,15-O-triacetyl-cyclomyrsinol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H48N2O14/c1-20(2)35(49)54-31-27-16-39(7,57-23(5)46)28(27)32-40(8)38(56-37(51)26-12-10-14-44-18-26)42(58-24(6)47)15-21(3)30(53-22(4)45)29(42)34(41(32,19-52-40)33(31)48)55-36(50)25-11-9-13-43-17-25/h9-14,17-18,20-21,27-32,34,38H,15-16,19H2,1-8H3/t21-,27+,28-,29+,30-,31+,32-,34+,38+,39-,40+,41-,42+/m0/s1
InChIKey: InChIKey=SFRUFYGQPTWCSY-IEFGMLJXSA-N
Formula: C42H48N2O14
Molecular Weight: 804.837219
Exact Mass: 804.310554
NMR Solvent: D2O
MHz:
Calibration:
NMR references: 13C - Oksuz, S., Gurek, F., Qiu, S.X., Cordell, G.A. J Nat Prod (1998) 61, 1198-201
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) | 43.3 |
| 2 (CH) | 36.4 |
| 3 (CH) | 78.4 |
| 4 (CH) | 51.7 |
| 5 (CH) | 68.4 |
| 6 (C) | 62.3 |
| 7 (C) | 204.4 |
| 8 (CH) | 70.7 |
| 9 (CH) | 30.1 |
| 10 (C) | 78 |
| 11 (CH) | 42.1 |
| 12 (CH) | 41.9 |
| 13 (C) | 90.2 |
| 14 (CH) | 84.1 |
| 15 (C) | 90 |
| 16 (CH3) | 14.1 |
| 17 (CH2) | 62.3 |
| 18 (CH2) | 34.7 |
| 19 (CH3) | 24.6 |
| 20 (CH3) | 22.1 |
| 3a (C) | 168.1 |
| 3b (CH3) | 20.9 |
| 5a (C) | 166.3 |
| 5b (C) | 126.2 |
| 5c (CH) | 150.1 |
| 5d (CH) | 153.6 |
| 5e (CH) | 123.3 |
| 5f (CH) | 137 |
| 8a (C) | 175.2 |
| 8b (CH) | 34.4 |
| 8c (CH3) | 29.8 |
| 8ba (CH3) | 17.8 |
| 10a (C) | 169 |
| 10b (CH3) | 20.1 |
| 14a (C) | 166.1 |
| 14b (C) | 126.1 |
| 14c (CH) | 151 |
| 14d (CH) | 153.6 |
| 14e (CH) | 123.6 |
| 14f (CH) | 137.5 |
| 15a (C) | 169.7 |
| 15b (CH3) | 23.4 |
