Spektraris NMR
saxifragifolin B
Common Name: saxifragifolin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C52H84O22/c1-46(2)27-7-11-49(5)28(8-12-52-29-15-47(3,21-55)13-14-51(29,22-68-52)30(57)16-50(49,52)6)48(27,4)10-9-31(46)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h21,23-45,53-54,56-65H,7-20,22H2,1-6H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47+,48+,49-,50+,51-,52+/m1/s1
InChIKey: InChIKey=JXTOWLUQSHIIDP-VKKSEJOZSA-N
Formula: C52H84O22
Molecular Weight: 1061.212198
Exact Mass: 1060.545424
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Lavaud, C., Massiot, G., Barrera, J.B., Moretti, C., Lemenolivier, L. Phytochemistry (1994) 37, 1671-6
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 37.8 |
| 2 (CH2) | 28.4 |
| 3 (CH) | 91.3 |
| 4 (C) | 40.6 |
| 5 (CH) | 56.8 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 35.1 |
| 8 (C) | 43.4 |
| 9 (CH) | 51.3 |
| 10 (C) | 40.2 |
| 11 (CH2) | 19.3 |
| 12 (CH2) | 33.2 |
| 13 (C) | 88.1 |
| 14 (C) | 45.3 |
| 15 (CH2) | 37 |
| 16 (CH) | 77.5 |
| 17 (C) | 44.7 |
| 18 (CH) | 53.9 |
| 19 (CH2) | 33.9 |
| 20 (C) | 49.3 |
| 21 (CH2) | 30.9 |
| 22 (CH2) | 32.7 |
| 23 (CH3) | 28.4 |
| 24 (CH3) | 16.7 |
| 25 (CH3) | 16.7 |
| 26 (CH3) | 18.8 |
| 27 (CH3) | 20.2 |
| 28 (CH2) | 78.4 |
| 29 (CH3) | 24.3 |
| 30 (CH) | 209.7 |
| 1' (CH) | 105.6 |
| 2' (CH) | 79.5 |
| 3' (CH) | 74.2 |
| 4' (CH) | 80.2 |
| 5' (CH2) | 65.8 |
| 1'' (CH) | 104.7 |
| 2'' (CH) | 85 |
| 3'' (CH) | 77.5 |
| 4'' (CH) | 70.9 |
| 5'' (CH) | 78 |
| 6'' (CH2) | 63.3 |
| 1''' (CH) | 107.2 |
| 2''' (CH) | 75.8 |
| 3''' (CH) | 77.8 |
| 4''' (CH) | 71 |
| 5''' (CH) | 67.3 |
| 6''' (CH2) | 104.3 |
| 1'''' (CH) | 76 |
| 2'''' (CH) | 77.8 |
| 3'''' (CH) | 71.9 |
| 4'''' (CH) | 77.8 |
| 5'''' (CH2) | 62.5 |
