Spektraris NMR
7 ,8 -Dihydroxuxuarine A a
Common Name: 7 ,8 -Dihydroxuxuarine A a
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H72O7/c1-30-23-41-47(4,28-37(30)58)15-19-51(8)40-14-13-33-34(49(40,6)17-21-52(41,51)9)26-44(60)56(61)55(33,12)63-46-32(3)45-35(25-39(46)62-56)50(7)18-22-53(10)42-24-31(2)38(59)29-48(42,5)16-20-54(53,11)43(50)27-36(45)57/h13-14,25-26,30-31,41-43,61H,15-24,27-29H2,1-12H3/t30-,31-,41-,42-,43+,47+,48+,49+,50+,51-,52+,53+,54-,55+,56-/m1/s1
InChIKey: InChIKey=FRSVTVPTKAPUES-WMMWNHQSSA-N
Formula: C56H72O7
Molecular Weight: 857.168779
Exact Mass: 856.527805
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shirota, O., Sekita, S., Satake, M., Morita, H., Takeya, K., Itokawa, H. Chem Pharm Bull (2004) 52, 739-46
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 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 (CH) | 115.5 |
| 2 (C) | 190.2 |
| 3 (C) | 92 |
| 4 (C) | 79.4 |
| 5 (C) | 130.2 |
| 6 (CH) | 126.6 |
| 7 (CH) | 116.3 |
| 8 (C) | 160.4 |
| 9 (C) | 41.7 |
| 10 (C) | 173.8 |
| 11 (CH2) | 33.2 |
| 12 (CH2) | 29.8 |
| 13 (C) | 39.5 |
| 14 (C) | 44.3 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 35.4 |
| 17 (C) | 38.3 |
| 18 (CH) | 43.4 |
| 19 (CH2) | 32.1 |
| 20 (CH) | 42.3 |
| 21 (C) | 213.6 |
| 22 (CH2) | 52.5 |
| 23 (CH3) | 22.3 |
| 25 (CH3) | 35.6 |
| 26 (CH3) | 22.3 |
| 27 (CH3) | 20.1 |
| 28 (CH3) | 32.8 |
| 30 (CH3) | 15.2 |
| 1' (CH) | 109.6 |
| 2' (C) | 145 |
| 3' (C) | 137.6 |
| 4' (C) | 129 |
| 5' (C) | 126 |
| 6' (C) | 201.1 |
| 7' (CH2) | 37.6 |
| 8' (CH) | 41.9 |
| 9' (C) | 37.1 |
| 10' (C) | 151.7 |
| 11' (CH2) | 32.9 |
| 12' (CH2) | 29.7 |
| 13' (C) | 39.4 |
| 14' (C) | 40 |
| 15' (CH2) | 28 |
| 16' (CH2) | 35.3 |
| 17' (C) | 38.2 |
| 18' (CH) | 44 |
| 19' (CH2) | 31.8 |
| 20' (CH) | 41.9 |
| 21' (C) | 214.1 |
| 22' (CH2) | 53.6 |
| 23' (CH3) | 13 |
| 25' (CH3) | 26.2 |
| 26' (CH3) | 15 |
| 27' (CH3) | 18.2 |
| 28' (CH3) | 32.6 |
| 30' (CH3) | 15.1 |
