Spektraris NMR
Caesalpinin MD
Common Name: Caesalpinin MD
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H32O8/c1-13-17-8-9-31-20(17)11-19-18(13)10-22(33-15(3)28)26(30)24(5,6)12-21(32-14(2)27)23(25(19,26)7)34-16(4)29/h8-9,11,21-23,30H,10,12H2,1-7H3/t21-,22-,23-,25-,26+/m0/s1
InChIKey: InChIKey=BWXWYHGGZBZROR-QKYIWSEVSA-N
Formula: C26H32O8
Molecular Weight: 472.528477
Exact Mass: 472.209718
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kalauni, S.K., Awale, S., Tezuka, Y., Banskota, A.H., Linn, T.Z., Kadota, S. J Nat Prod (2004) 67, 1859-63
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 (CH) | 74.4 |
| 2 (CH) | 67.5 |
| 3 (CH2) | 37.7 |
| 4 (C) | 40.2 |
| 5 (C) | 76.4 |
| 6 (CH) | 72.5 |
| 7 (CH2) | 31.7 |
| 8 (C) | 126.5 |
| 9 (C) | 137.7 |
| 10 (C) | 51.1 |
| 11 (CH) | 104.2 |
| 12 (C) | 153.6 |
| 13 (C) | 126.3 |
| 14 (C) | 128.8 |
| 15 (CH) | 104.8 |
| 16 (CH) | 144.9 |
| 17 (CH3) | 16 |
| 18 (CH3) | 30.6 |
| 19 (CH3) | 25.5 |
| 20 (CH3) | 29.9 |
| 1a (C) | 169.5 |
| 1b (CH3) | 21.1 |
| 2a (C) | 170.5 |
| 2b (CH3) | 21.1 |
| 6a (C) | 170.6 |
| 6b (CH3) | 21.8 |
