Spektraris NMR
Rubianol-d tetraacetate
Common Name: Rubianol-d tetraacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H60O10/c1-21(2)28-17-30(48-24(5)43)34-39(12)14-13-27-33(38(39,11)15-16-40(28,34)20-46-22(3)41)29(47-23(4)42)18-32-36(8,9)35(50-26(7)45)31(49-25(6)44)19-37(27,32)10/h13,21,28-35H,14-20H2,1-12H3/t28-,29-,30+,31+,32-,33-,34+,35-,37+,38-,39+,40+/m0/s1
InChIKey: InChIKey=KAFKWCHAVNDCBL-IIUXYXQJSA-N
Formula: C40H60O10
Molecular Weight: 700.89993
Exact Mass: 700.418648
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) | 42.2 |
| 2 (CH) | 70.6 |
| 3 (CH) | 80 |
| 4 (C) | 39.4 |
| 5 (CH) | 47.4 |
| 6 (CH2) | 28.2 |
| 7 (CH) | 73.6 |
| 8 (CH) | 45 |
| 9 (C) | 144.8 |
| 10 (C) | 40.5 |
| 11 (CH) | 118.4 |
| 12 (CH2) | 35.9 |
| 13 (C) | 37.6 |
| 14 (C) | 39.9 |
| 15 (CH2) | 32 |
| 16 (CH2) | 32.9 |
| 17 (C) | 46.3 |
| 18 (CH) | 55.8 |
| 19 (CH) | 73.3 |
| 20 (CH2) | 39.6 |
| 21 (CH) | 56.8 |
| 22 (CH) | 30.5 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 17.6 |
| 25 (CH3) | 22.5 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 16.1 |
| 28 (CH2) | 65.1 |
| 29 (CH3) | 22.6 |
| 30 (CH3) | 23.1 |
| 2a (C) | 170.3 |
| 2b (CH3) | 20.8 |
| 3a (C) | 170.5 |
| 3b (CH3) | 21.1 |
| 7a (C) | 170.6 |
| 7b (CH3) | 21.1 |
| 19a (C) | 170.6 |
| 19b (CH3) | 21.6 |
| 28a (C) | 170.8 |
| 28b (CH3) | 21.9 |
