Spektraris NMR
8-O-(12-tert-Butoxycarbonylaminododecanoyl)-8-O-debutanoylnortrilobolide
Common Name: 8-O-(12-tert-Butoxycarbonylaminododecanoyl)-8-O-debutanoylnortrilobolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H61NO12/c1-10-24(2)33(43)48-28-22-27-31(25(28)3)32-39(47,38(9,46)34(44)50-32)29(23-37(27,8)51-26(4)41)49-30(42)20-18-16-14-12-11-13-15-17-19-21-40-35(45)52-36(5,6)7/h10,27-29,32,46-47H,11-23H2,1-9H3,(H,40,45)/b24-10-/t27-,28+,29-,32-,37-,38+,39+/m0/s1
InChIKey: InChIKey=UPXJQHHIDFWEPB-GANLTZDPSA-N
Formula: C39H61N1O12
Molecular Weight: 735.902688
Exact Mass: 735.419376
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - S¯hoel, H., Jensen, A.M.L., M¯ller, J.V., Nissen, P., Denmeade, S.R., Isaacs, J.T., Olsen, C.E., Christensen, S.B. Bioorg Med Chem (2006) 14, 2810-5
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Guaianes; 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) | 51 |
| 2 (CH2) | 32.5 |
| 3 (CH) | 80 |
| 4 (C) | 143.2 |
| 5 (C) | 131.9 |
| 6 (CH) | 77.5 |
| 7 (C) | 79 |
| 8 (CH) | 66.7 |
| 9 (CH2) | 38.8 |
| 10 (C) | 86.2 |
| 11 (C) | 78.9 |
| 12 (C) | 175.9 |
| 13 (CH3) | 16.6 |
| 14 (CH3) | 22.9 |
| 15 (CH3) | 13.5 |
| 3a (C) | 167.8 |
| 3b (C) | 127.9 |
| 3c (CH) | 138.7 |
| 3d (CH3) | 16.3 |
| 3e (CH3) | 21.1 |
| 8a (C) | 172.9 |
| 8b (CH2) | 35 |
| 8c (CH2) | 24.8 |
| 8d (CH2) | 30.4 |
| 8e (CH2) | 29.6 |
| 8f (CH2) | 28.8 |
| 8g (CH2) | 28.8 |
| 8h (CH2) | 27.1 |
| 8i (CH2) | 25.8 |
| 8j (CH2) | 33.9 |
| 8k (CH2) | 25.2 |
| 8l (CH2) | 41 |
| 8n (C) | 156.2 |
| 8p (C) | 79.5 |
| 8q (CH3) | 29.5 |
| 8r (CH3) | 29.5 |
| 8s (CH3) | 29.5 |
| 10a (C) | 171 |
| 10b (CH3) | 22.4 |
