Spektraris NMR
Ixerochinolide
Common Name: Ixerochinolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H40O13/c1-17-12-26(47-29(41)14-21-6-10-23(39)11-7-21)31-19(3)36(45)50-35(31)30-18(2)25(15-24(17)30)48-37-34(44)33(43)32(42)27(49-37)16-46-28(40)13-20-4-8-22(38)9-5-20/h4-11,24-27,30-35,37-39,42-44H,1-3,12-16H2/t24-,25-,26+,27+,30-,31+,32+,33-,34+,35+,37+/m0/s1
InChIKey: InChIKey=HMUFZGUGGDDWBV-ITNUQCNVSA-N
Formula: C37H40O13
Molecular Weight: 692.707122
Exact Mass: 692.246891
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Khalil, A.T., Shen, Y.C., Guh, J.H., Cheng, S.Y. Chem Pharm Bull (2005) 53, 15-7
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Guaianes; 13 13 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) | 45.2 |
| 2 (CH2) | 38.7 |
| 3 (CH) | 81.9 |
| 4 (C) | 150.9 |
| 5 (CH) | 50.8 |
| 6 (CH) | 80.3 |
| 7 (CH) | 49.5 |
| 8 (CH) | 69.3 |
| 9 (CH2) | 41.7 |
| 10 (C) | 144.5 |
| 11 (C) | 136.7 |
| 12 (C) | 171.4 |
| 13 (CH2) | 122.2 |
| 14 (CH2) | 117.6 |
| 15 (CH2) | 112.2 |
| 1' (C) | 172.9 |
| 2' (CH2) | 41.4 |
| 3' (C) | 126.1 |
| 4' (CH) | 131.3 |
| 5' (CH) | 116.2 |
| 6' (C) | 157.6 |
| 7' (CH) | 116.2 |
| 8' (CH) | 131.3 |
| 1'' (CH) | 104.1 |
| 2'' (CH) | 75.2 |
| 3'' (CH) | 77.9 |
| 4'' (CH) | 71.9 |
| 5'' (CH) | 75.3 |
| 6'' (CH2) | 65.1 |
| 1''' (C) | 173.6 |
| 2''' (CH2) | 41.2 |
| 3''' (C) | 126.3 |
| 4''' (CH) | 131.4 |
| 5''' (CH) | 116.3 |
| 6''' (C) | 157.5 |
| 7''' (CH) | 116.3 |
| 8''' (CH) | 131.4 |
