Spektraris NMR
3-epi-Thurberogenin-22β-tetradecanoate
Common Name: 3-epi-Thurberogenin-22β-tetradecanoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C44H72O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-36(46)48-35-29-44(30(2)3)37-31-21-22-33-40(6)25-24-34(45)39(4,5)32(40)23-26-42(33,8)41(31,7)27-28-43(35,37)38(47)49-44/h31-35,37,45H,2,9-29H2,1,3-8H3/t31-,32+,33-,34-,35-,37-,40+,41-,42-,43-,44-/m1/s1
InChIKey: InChIKey=PXLXHGFOPJXQMW-IBCQUHDQSA-N
Formula: C44H72O5
Molecular Weight: 681.041138
Exact Mass: 680.537975
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Di, Y.T., He, H.P., Liu, H.Y., Yi, P., Zhang, Z., Ren, Y.L., Wang, J.S., Sun, Q.Y., Yang, F.M., Fang, X., Li, S.L., Zhu, H.J., Hao, X.J. J Nat Prod (2005) 68, 1352-5
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 34.1 |
| 2 (CH2) | 26.5 |
| 3 (CH) | 75.1 |
| 4 (C) | 38.1 |
| 5 (CH) | 49.2 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 34.5 |
| 8 (C) | 41 |
| 9 (CH) | 50.7 |
| 10 (C) | 37.7 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 26 |
| 13 (CH) | 35.1 |
| 14 (C) | 41.2 |
| 15 (CH2) | 27.7 |
| 16 (CH2) | 21.3 |
| 17 (C) | 58.2 |
| 18 (CH) | 54.2 |
| 19 (C) | 90.9 |
| 20 (C) | 140.3 |
| 21 (CH2) | 42.3 |
| 22 (CH) | 73.9 |
| 23 (CH3) | 29.3 |
| 24 (CH3) | 22.5 |
| 25 (CH3) | 16.5 |
| 26 (CH3) | 15.7 |
| 27 (CH3) | 13.5 |
| 28 (C) | 174.8 |
| 29 (CH2) | 112.8 |
| 30 (CH3) | 19.2 |
| 22a (C) | 173.5 |
| 22b (CH2) | 34.2 |
| 22c (CH2) | 25.2 |
| 22d (CH2) | 29.2 |
| 22e (CH2) | 29.3 |
| 22f (CH2) | 29.4 |
| 22g (CH2) | 29.5 |
| 22h (CH2) | 29.6 |
| 22i (CH2) | 29.7 |
| 22j (CH2) | 29.8 |
| 22k (CH2) | 29.9 |
| 22l (CH2) | 30 |
| 22m (CH2) | 22.9 |
| 22n (CH3) | 14.3 |
