Spektraris NMR
Rubianol-a tetraacetate
Common Name: Rubianol-a tetraacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H56O9/c1-20(2)26-16-28(46-23(5)41)32-37(11)13-12-25-31(36(37,10)14-15-38(26,32)19-44-21(3)39)27(45-22(4)40)17-30-34(7,8)33(43)29(47-24(6)42)18-35(25,30)9/h12,20,26-32H,13-19H2,1-11H3/t26-,27-,28+,29+,30-,31-,32+,35+,36-,37+,38+/m0/s1
InChIKey: InChIKey=VKJBSRVGGWUBNP-HOWSTPSFSA-N
Formula: C38H56O9
Molecular Weight: 656.847291
Exact Mass: 656.392433
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Morikawa, T., Tao, J., Ando, S., Matsuda, H., Yoshikawa, M. J Nat Prod (2003) 66, 638-45
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Arborinanes; 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) | 43.5 |
| 2 (CH) | 72.6 |
| 3 (C) | 208.1 |
| 4 (C) | 47.9 |
| 5 (CH) | 49.4 |
| 6 (CH2) | 28.7 |
| 7 (CH) | 73.2 |
| 8 (CH) | 44.9 |
| 9 (C) | 144 |
| 10 (C) | 40.2 |
| 11 (CH) | 118.9 |
| 12 (CH2) | 35.9 |
| 13 (C) | 37.6 |
| 14 (C) | 40 |
| 15 (CH2) | 32 |
| 16 (CH2) | 32.9 |
| 17 (C) | 46.3 |
| 18 (CH) | 55.7 |
| 19 (CH) | 73.4 |
| 20 (CH2) | 39.7 |
| 21 (CH) | 56.7 |
| 22 (CH) | 30.5 |
| 23 (CH3) | 24.6 |
| 24 (CH3) | 21.3 |
| 25 (CH3) | 21.9 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 16.2 |
| 28 (CH2) | 65.1 |
| 29 (CH3) | 22.6 |
| 30 (CH3) | 23.1 |
| 2a (C) | 170.1 |
| 2b (CH3) | 20.8 |
| 7a (C) | 170.4 |
| 7b (CH3) | 21.1 |
| 19a (C) | 170.5 |
| 19b (CH3) | 21.6 |
| 28a (C) | 170.8 |
| 28b (CH3) | 21.8 |
