Spektraris NMR
Integracide B
Common Name: Integracide B
Synonyms: Integracide B
CAS Registry Number:
InChI: InChI=1S/C32H50O5/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(36)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)37-20(5)33/h14,17,19,22,24-25,27-29,34-36H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,27-,28+,29+,31+,32-/m1/s1
InChIKey: InChIKey=VCOKSAAKIDFNQE-PGHPLGCHSA-N
Formula: C32H50O5
Molecular Weight: 514.737611
Exact Mass: 514.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Singh, S.B., Ondeyka, J.G., Schleif, W.A., Felock, P., Hazuda, D.J. J Nat Prod (2003) 66, 1338-44
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Apotirucallanes; 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) | 42.76 |
| 2 (CH) | 69.13 |
| 3 (CH) | 83.4 |
| 4 (C) | 39.31 |
| 5 (CH) | 50.11 |
| 6 (CH2) | 18 |
| 7 (CH2) | 26.77 |
| 8 (C) | 125.77 |
| 9 (C) | 138.03 |
| 10 (C) | 38.37 |
| 11 (CH) | 68.88 |
| 12 (CH) | 79.23 |
| 13 (C) | 46.58 |
| 14 (C) | 146.73 |
| 15 (CH) | 121.45 |
| 16 (CH2) | 35.3 |
| 17 (CH) | 49.1 |
| 18 (CH3) | 16.74 |
| 19 (CH3) | 23.24 |
| 20 (CH) | 33.25 |
| 21 (CH3) | 18.19 |
| 22 (CH2) | 34.45 |
| 23 (CH2) | 30.9 |
| 24 (C) | 156.58 |
| 25 (CH) | 33.79 |
| 26 (CH3) | 21.98 |
| 27 (CH3) | 21.85 |
| 28 (CH3) | 28.66 |
| 29 (CH3) | 16.69 |
| 1a (C) | 171.19 |
| 1b (CH3) | 21.28 |
| 24a (CH2) | 106.09 |
