Spektraris NMR
Rubianol-c triacetate
Common Name: Rubianol-c triacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H58O8/c1-21(2)27-18-29(45-24(5)41)33-37(11)15-12-26-32(36(37,10)16-17-38(27,33)20-43-22(3)39)28(44-23(4)40)19-30-34(7,8)31(46-25(6)42)13-14-35(26,30)9/h12,21,27-33H,13-20H2,1-11H3/t27-,28-,29+,30-,31-,32-,33+,35+,36-,37+,38+/m0/s1
InChIKey: InChIKey=UHCYBXRFSQMBQD-YUUUWBKSSA-N
Formula: C38H58O8
Molecular Weight: 642.863767
Exact Mass: 642.413169
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) | 36.3 |
| 2 (CH2) | 24.4 |
| 3 (CH) | 80.3 |
| 4 (C) | 38 |
| 5 (CH) | 47.9 |
| 6 (CH2) | 28.3 |
| 7 (CH) | 74 |
| 8 (CH) | 45.3 |
| 9 (C) | 145.8 |
| 10 (C) | 39.4 |
| 11 (CH) | 118.1 |
| 12 (CH2) | 36 |
| 13 (C) | 37.6 |
| 14 (C) | 39.9 |
| 15 (CH2) | 32 |
| 16 (CH2) | 33 |
| 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) | 27.8 |
| 24 (CH3) | 16.7 |
| 25 (CH3) | 21.8 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 16.1 |
| 28 (CH2) | 65.2 |
| 29 (CH3) | 22.6 |
| 30 (CH3) | 23.1 |
| 3a (C) | 170.3 |
| 3b (CH3) | 21.1 |
| 7a (C) | 170.5 |
| 7b (CH3) | 21.1 |
| 19a (C) | 170.6 |
| 19b (CH3) | 21.6 |
| 28a (C) | 170.8 |
| 28b (CH3) | 21.9 |
