Spektraris NMR
Isoscoparin B
Common Name: Isoscoparin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H36O4/c1-14(13-18(23)25-6)12-17(22)21(5)15(2)9-11-19(3)16(21)8-7-10-20(19,4)24/h13,15-17,22,24H,7-12H2,1-6H3/b14-13+/t15-,16+,17-,19-,20+,21+/m1/s1
InChIKey: InChIKey=PTXPYBHMAVQSPJ-RZPWNMGNSA-N
Formula: C21H36O4
Molecular Weight: 352.508941
Exact Mass: 352.26136
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) | 22.9 |
| 2 (CH2) | 23.2 |
| 3 (CH2) | 38.4 |
| 4 (C) | 85.9 |
| 5 (C) | 44.1 |
| 6 (CH2) | 28.3 |
| 7 (CH2) | 33.8 |
| 8 (CH) | 36.9 |
| 9 (C) | 43.7 |
| 10 (CH) | 41.3 |
| 11 (CH) | 76.1 |
| 12 (CH2) | 44.5 |
| 13 (C) | 160.3 |
| 14 (CH) | 117.8 |
| 15 (C) | 167.1 |
| 16 (CH3) | 19.5 |
| 17 (CH3) | 17.1 |
| 18 (CH3) | 27.5 |
| 19 (CH3) | 16.8 |
| 20 (CH3) | 14.7 |
| 15a (CH3) | 50.6 |
