Spektraris NMR
Heteroscyphic acid B
Common Name: Heteroscyphic acid B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H32O4/c1-7-14(2)11-12-22(20(24)25)16(4)13-19(26-17(5)23)21(6)15(3)9-8-10-18(21)22/h7,9,11,16,18-19H,1,8,10,12-13H2,2-6H3,(H,24,25)/b14-11+/t16-,18+,19+,21+,22-/m1/s1
InChIKey: InChIKey=FYPQSDLATSBJTO-JJMMOBTFSA-N
Formula: C22H32O4
Molecular Weight: 360.487914
Exact Mass: 360.23006
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chaudhury, S., Li, S., Donaldson, W.A. Chem Commun (2006) 0, 2069-70
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) | 19.9 |
| 2 (CH2) | 26.8 |
| 3 (CH) | 123.5 |
| 4 (C) | 141.5 |
| 5 (C) | 42.8 |
| 6 (CH) | 77.9 |
| 7 (CH2) | 33 |
| 8 (CH) | 34.4 |
| 9 (C) | 50.2 |
| 10 (CH) | 47.5 |
| 11 (CH2) | 32 |
| 12 (CH) | 125.4 |
| 13 (C) | 137.1 |
| 14 (CH) | 141.3 |
| 15 (CH2) | 111.8 |
| 16 (CH3) | 12.1 |
| 17 (CH3) | 16.2 |
| 18 (CH3) | 21.1 |
| 19 (CH3) | 13.8 |
| 20 (C) | 181.2 |
| 6a (C) | 170.7 |
| 6b (CH3) | 21.8 |
