Spektraris NMR
3-O-b-lauroyl-cycloart-(23E)-en-25-ol
Common Name: 3-O-b-lauroyl-cycloart-(23E)-en-25-ol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H72O3/c1-9-10-11-12-13-14-15-16-17-20-36(43)45-35-24-27-41-30-42(41)29-28-39(7)32(31(2)19-18-25-37(3,4)44)23-26-40(39,8)34(42)22-21-33(41)38(35,5)6/h18,25,31-35,44H,9-17,19-24,26-30H2,1-8H3/b25-18+/t31-,32-,33+,34+,35+,39-,40+,41-,42+/m1/s1
InChIKey: InChIKey=BIRNPJCAAKNGGH-JNUUMGRKSA-N
Formula: C42H72O3
Molecular Weight: 625.020857
Exact Mass: 624.548146
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Woldemichael, G.M., Gutierrez-Lugo, M.T., Franzblau, S.G., Wang, Y., Suarez, E., Timmermann, B.N. J Nat Prod (2004) 67, 598-603
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) | 32.3 |
| 2 (CH2) | 30.1 |
| 3 (CH) | 78.1 |
| 4 (C) | 41.3 |
| 5 (CH) | 47.6 |
| 6 (CH2) | 21.6 |
| 7 (CH2) | 26.5 |
| 8 (CH) | 48.3 |
| 9 (C) | 20.2 |
| 10 (C) | 26.8 |
| 11 (CH2) | 26.8 |
| 12 (CH2) | 32.6 |
| 13 (C) | 45.7 |
| 14 (C) | 49.2 |
| 15 (CH2) | 35.1 |
| 16 (CH2) | 28.5 |
| 17 (CH) | 52.4 |
| 18 (CH3) | 18.6 |
| 19 (CH2) | 29.9 |
| 20 (CH) | 37 |
| 21 (CH3) | 18.8 |
| 22 (CH2) | 39.7 |
| 23 (CH) | 124.7 |
| 24 (CH) | 141.8 |
| 25 (C) | 69.9 |
| 26 (CH3) | 26.4 |
| 27 (CH3) | 26.4 |
| 28 (CH3) | 25.8 |
| 29 (CH3) | 15 |
| 30 (CH3) | 19.7 |
| 3a (C) | 176.2 |
| 3b (CH2) | 35.1 |
| 3c (CH2) | 25.8 |
| 3d (CH2) | 29.8 |
| 3e (CH2) | 32.3 |
| 3f (CH2) | 31 |
| 3g (CH2) | 31 |
| 3h (CH2) | 31 |
| 3i (CH2) | 31 |
| 3j (CH2) | 31 |
| 3k (CH2) | 31 |
| 3l (CH3) | 14.4 |
