Spektraris NMR
Neocimigenol
Common Name: Neocimigenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O6/c1-17-15-19-24(36-18(2)33)27(5,6)38-32(37-19)23(17)28(7)13-14-31-16-30(31)12-11-22(34)26(3,4)20(30)9-10-21(31)29(28,8)25(32)35/h17,19-25,34-35H,9-16H2,1-8H3/t17-,19-,20+,21+,22+,23-,24+,25-,28-,29-,30-,31+,32+/m1/s1
InChIKey: InChIKey=KQVRJACZMWCCJB-YUWWPCCRSA-N
Formula: C32H50O6
Molecular Weight: 530.737016
Exact Mass: 530.360739
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Mimaki, Y., Nadaoka, I., Yasue, M., Ohtake, Y., Ikeda, M., Watanabe, K., Sashida, Y. J Nat Prod (2006) 69, 829-32
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 32.6 |
| 2 (CH2) | 31.2 |
| 3 (CH) | 78 |
| 4 (C) | 41 |
| 5 (CH) | 47.4 |
| 6 (CH2) | 21.4 |
| 7 (CH2) | 26.4 |
| 8 (CH) | 49 |
| 9 (C) | 19.9 |
| 10 (C) | 26.9 |
| 11 (CH2) | 26.5 |
| 12 (CH2) | 34.2 |
| 13 (C) | 40.8 |
| 14 (C) | 46.9 |
| 15 (CH) | 82.9 |
| 16 (C) | 106.2 |
| 17 (CH) | 61.8 |
| 18 (CH3) | 20 |
| 19 (CH2) | 31.1 |
| 20 (CH) | 26.1 |
| 21 (CH3) | 20.5 |
| 22 (CH2) | 29.8 |
| 23 (CH) | 67.6 |
| 24 (CH) | 75 |
| 25 (C) | 75.2 |
| 26 (CH3) | 26.6 |
| 27 (CH3) | 33.9 |
| 28 (CH3) | 26.1 |
| 29 (CH3) | 14.8 |
| 30 (CH3) | 11.9 |
| 24a (C) | 170.5 |
| 24b (CH3) | 20.6 |
