Spektraris NMR
Bourneioside A
Common Name: Bourneioside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(18-44)54-36)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(39(4,19-45)25(38)10-13-41(26,40)6)55-35-33(50)31(48)29(46)23(17-43)53-35/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,38-,39-,40+,41+,42-/m0/s1
InChIKey: InChIKey=ORESVIJUAVPRJL-XUJNLDPJSA-N
Formula: C42H68O14
Molecular Weight: 796.982548
Exact Mass: 796.460907
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Xiang, T., Tezuka, Y., Wu, L.J., Banskota, A.H., Kadota, S. Phytochemistry (2000) 54, 795-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 39 |
| 2 (CH2) | 26 |
| 3 (CH) | 82 |
| 4 (C) | 43.5 |
| 5 (CH) | 47.7 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 34.3 |
| 8 (C) | 42.8 |
| 9 (CH) | 50.9 |
| 10 (C) | 36.9 |
| 11 (CH2) | 21.1 |
| 12 (CH2) | 26 |
| 13 (CH) | 38.3 |
| 14 (C) | 41.2 |
| 15 (CH2) | 30.1 |
| 16 (CH2) | 32.2 |
| 17 (C) | 57 |
| 18 (CH) | 49.8 |
| 19 (CH) | 47.5 |
| 20 (C) | 150.8 |
| 21 (CH2) | 30.9 |
| 22 (CH2) | 37 |
| 23 (CH2) | 64.6 |
| 24 (CH3) | 13.5 |
| 25 (CH3) | 16.9 |
| 26 (CH3) | 16.4 |
| 27 (CH3) | 14.9 |
| 28 (C) | 174.9 |
| 29 (CH2) | 110.1 |
| 30 (CH3) | 19.4 |
| 1' (CH) | 105.8 |
| 2' (CH) | 75.9 |
| 3' (CH) | 78.7 |
| 4' (CH) | 71.6 |
| 5' (CH) | 78.3 |
| 6' (CH2) | 62.8 |
| 1'' (CH) | 95.4 |
| 2'' (CH) | 74.3 |
| 3'' (CH) | 78.9 |
| 4'' (CH) | 71 |
| 5'' (CH) | 79.4 |
| 6'' (CH2) | 62.1 |
