Spektraris NMR
Isoscoparin A
Common Name: Isoscoparin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H34O4/c1-14(13-20(24)25)12-19(26-17(4)23)22(6)16(3)10-11-21(5)15(2)8-7-9-18(21)22/h13,16,18-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t16-,18+,19-,21+,22+/m1/s1
InChIKey: InChIKey=IGGKHPWWCRUXBE-WHCNRNLASA-N
Formula: C22H34O4
Molecular Weight: 362.503795
Exact Mass: 362.24571
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Xiang, W., Li, R.T., Song, Q.S., Na, Z., Sun, H.D. Helv Chim Acta (2004) 87, 2860-5
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 23.2 |
| 2 (CH2) | 28 |
| 3 (CH2) | 32.9 |
| 4 (C) | 159.8 |
| 5 (C) | 39 |
| 6 (CH2) | 36.8 |
| 7 (CH2) | 28 |
| 8 (CH) | 36.5 |
| 9 (C) | 43.7 |
| 10 (CH) | 48.1 |
| 11 (CH) | 74.2 |
| 12 (CH2) | 42.9 |
| 13 (C) | 155.4 |
| 14 (CH) | 120 |
| 15 (C) | 169.6 |
| 16 (CH3) | 18.5 |
| 17 (CH3) | 16.8 |
| 18 (CH2) | 102.8 |
| 19 (CH3) | 20.3 |
| 20 (CH3) | 14.1 |
| 11a (C) | 174.5 |
| 11b (CH3) | 22.8 |
