Spektraris NMR
Caesalpinin I
Common Name: Caesalpinin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H26O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,15-18,26H,5,7,9H2,1-4H3/t12-,15+,16+,17+,18-,21-,22+/m0/s1
InChIKey: InChIKey=JOUUKNPYEIJGRR-GBGAUSBMSA-N
Formula: C22H26O7
Molecular Weight: 402.438484
Exact Mass: 402.167853
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Awale, S., Linn, T.Z., Tezuka, Y., Kalauni, S.K., Banskota, A.H., Attamimi, F., Ueda, J.Y., Kadota, S. Chem Pharm Bull (2006) 54, 213-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Vouacapanes; 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 (C) | 212.5 |
| 2 (CH2) | 34.5 |
| 3 (CH2) | 36.5 |
| 4 (C) | 38.7 |
| 5 (C) | 84 |
| 6 (CH) | 73.9 |
| 7 (CH) | 82.3 |
| 8 (CH) | 44.4 |
| 9 (CH) | 34.5 |
| 10 (C) | 58.3 |
| 11 (CH2) | 24.4 |
| 12 (C) | 152.9 |
| 13 (C) | 112.6 |
| 14 (CH) | 41.2 |
| 15 (CH) | 107.5 |
| 16 (CH) | 141.6 |
| 17 (C) | 173.2 |
| 18 (CH3) | 27.6 |
| 19 (CH3) | 27.3 |
| 20 (CH3) | 14.3 |
| 6a (C) | 168.6 |
| 6b (CH3) | 21.4 |
