Spektraris NMR
CrotobrasilinA
Common Name: CrotobrasilinA
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C23H28O7/c1-14(24)30-23(20(26)27-4)9-5-6-18-21(2)12-17(15-8-11-28-13-15)29-19(25)16(21)7-10-22(18,23)3/h5,8-9,11,13,16-18H,6-7,10,12H2,1-4H3/t16-,17-,18+,21-,22+,23-/m0/s1
InChIKey: InChIKey=TXSHZKKGJXWZBD-TWIOMYSKSA-N
Formula: C23H28O7
Molecular Weight: 416.465101
Exact Mass: 416.183503
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Palmeira, S.F., Conserva, L.M., Silveira, E.R. J Braz Chem Soc (2005) 16, 1420-4
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) | 23.9 |
| 2 (CH) | 131.1 |
| 3 (CH) | 125.9 |
| 4 (C) | 87.8 |
| 5 (C) | 40.7 |
| 6 (CH2) | 33.9 |
| 7 (CH2) | 19.2 |
| 8 (CH) | 51.8 |
| 9 (C) | 36.6 |
| 10 (CH) | 44.6 |
| 11 (CH2) | 44.5 |
| 12 (CH) | 71.7 |
| 13 (C) | 126.7 |
| 14 (CH) | 109.4 |
| 15 (CH) | 144 |
| 16 (CH) | 139.9 |
| 17 (C) | 171 |
| 18 (C) | 170.6 |
| 19 (CH3) | 16.8 |
| 20 (CH3) | 15.6 |
| 4a (C) | 170.3 |
| 4b (CH3) | 21.4 |
| 18a (CH3) | 52.4 |
