Spektraris NMR
Querspicatin-a
Common Name: Querspicatin-a
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O6/c1-23(2)25-13-16-35(5)19-20-36(6)26(33(25)35)14-18-39(44)37(7)17-15-31(34(3,4)29(37)22-30(42)38(36,39)8)45-32(43)12-10-24-9-11-27(40)28(41)21-24/h9-12,21,25-26,29,31,33,40-41,44H,1,13-20,22H2,2-8H3/b12-10+/t25-,26+,29-,31-,33+,35+,36+,37-,38-,39-/m0/s1
InChIKey: InChIKey=IXNIDNPLPFLRTD-AJOHHVSBSA-N
Formula: C39H54O6
Molecular Weight: 618.84393
Exact Mass: 618.392039
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Talapatra S.K., Shrestha K.M., Pal M.K., Basak A., Talapatra B. Phytochemistry (1989) 28, 3437
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 38.7 |
| 2 (CH2) | 28.4 |
| 3 (CH) | 80.9 |
| 4 (C) | 39 |
| 5 (CH) | 56.2 |
| 6 (CH2) | 32.8 |
| 7 (C) | 210 |
| 8 (C) | 56.7 |
| 9 (C) | 69.9 |
| 10 (C) | 37.5 |
| 11 (CH2) | 21.7 |
| 12 (CH2) | 24.6 |
| 13 (CH) | 37.9 |
| 14 (C) | 43.2 |
| 15 (CH2) | 26.7 |
| 16 (CH2) | 35 |
| 17 (C) | 42 |
| 18 (CH) | 49.7 |
| 19 (CH) | 47.9 |
| 20 (C) | 151.5 |
| 21 (CH2) | 30.7 |
| 22 (CH2) | 39.1 |
| 23 (CH3) | 29 |
| 24 (CH3) | 15 |
| 25 (CH3) | 16.6 |
| 26 (CH3) | 16.6 |
| 27 (CH3) | 14.7 |
| 28 (CH3) | 17 |
| 29 (CH2) | 110 |
| 30 (CH3) | 19.5 |
| 3a (C) | 167.2 |
| 3b (CH) | 116.2 |
| 3c (CH) | 145.3 |
| 3d (C) | 127.5 |
| 3e (CH) | 115.5 |
| 3f (C) | 146.3 |
| 3g (C) | 146.9 |
| 3h (CH) | 116.1 |
| 3i (CH) | 122.3 |
