Spektraris NMR
madhucic acid
Common Name: madhucic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H60O5/c1-9-10-11-12-13-14-30(40)43-29-16-17-35(6)28(34(29,4)5)15-18-37(8)31(35)27(39)23-25-26-24-33(2,3)19-21-38(26,32(41)42)22-20-36(25,37)7/h23,26,28-29,31H,9-22,24H2,1-8H3,(H,41,42)/t26-,28-,29-,31+,35-,36+,37+,38-/m0/s1
InChIKey: InChIKey=JKDKWICYSPHZGM-FEFJXFADSA-N
Formula: C38H60O5
Molecular Weight: 596.881434
Exact Mass: 596.444075
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Siddiqui, B.S., Khan, S., Kardar, M.N., Aslam, H. Helv Chim Acta (2004) 87, 1194-201
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.7 |
| 2 (CH2) | 28.9 |
| 3 (CH) | 80.2 |
| 4 (C) | 38.07 |
| 5 (CH) | 55.07 |
| 6 (CH2) | 17.2 |
| 7 (CH2) | 32.82 |
| 8 (C) | 43.4 |
| 9 (CH) | 61.6 |
| 10 (C) | 37.1 |
| 11 (C) | 200.2 |
| 12 (CH) | 128 |
| 13 (C) | 168.2 |
| 14 (C) | 45.1 |
| 15 (CH2) | 27.2 |
| 16 (CH2) | 23.51 |
| 17 (C) | 45.91 |
| 18 (CH) | 41.4 |
| 19 (CH2) | 44.1 |
| 20 (C) | 30.6 |
| 21 (CH2) | 33.6 |
| 22 (CH2) | 31.9 |
| 23 (CH3) | 28.08 |
| 24 (CH3) | 16.72 |
| 25 (CH3) | 16.26 |
| 26 (CH3) | 19.1 |
| 27 (CH3) | 23.4 |
| 28 (C) | 178.8 |
| 29 (CH3) | 32.81 |
| 30 (CH3) | 23.37 |
| 3a (C) | 173.6 |
| 3b (CH2) | 34.8 |
| 3c (CH2) | 25.1 |
| 3d (CH2) | 29.1 |
| 3e (CH2) | 29.2 |
| 3f (CH2) | 31.6 |
| 3g (CH2) | 22.6 |
| 3h (CH3) | 14.1 |
