Spektraris NMR
Scabrioside B
Common Name: Scabrioside B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H86O22/c1-22-11-16-53(47(66)75-45-40(65)37(62)34(59)27(72-45)21-69-43-38(63)36(61)33(58)26(19-54)71-43)18-17-50(6)24(42(53)52(22,8)67)9-10-29-49(5)14-13-30(48(3,4)28(49)12-15-51(29,50)7)73-46-41(32(57)25(55)20-68-46)74-44-39(64)35(60)31(56)23(2)70-44/h9,22-23,25-46,54-65,67H,10-21H2,1-8H3/t22-,23+,25-,26-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44+,45+,46+,49+,50-,51-,52-,53+/m1/s1
InChIKey: InChIKey=XSVWUDPVLAZJMG-ZVLGOUBGSA-N
Formula: C53H86O22
Molecular Weight: 1075.238816
Exact Mass: 1074.561074
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Baykal, T., Panayir, T., Tasdemir, D., Sticher, O., Calis, I. Phytochemistry (1998) 48, 867-73
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 40.1 |
| 2 (CH2) | 27.2 |
| 3 (CH) | 90.2 |
| 4 (C) | 40.3 |
| 5 (CH) | 57.3 |
| 6 (CH2) | 19.5 |
| 7 (CH2) | 34.1 |
| 8 (C) | 41.3 |
| 9 (CH) | 47.8 |
| 10 (C) | 37.9 |
| 11 (CH2) | 24.7 |
| 12 (CH) | 129.7 |
| 13 (C) | 139.6 |
| 14 (C) | 42.6 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 26.5 |
| 17 (C) | 48.8 |
| 18 (CH) | 54.9 |
| 19 (C) | 73.7 |
| 20 (CH) | 42.8 |
| 21 (CH2) | 27.2 |
| 22 (CH2) | 38.2 |
| 23 (CH3) | 28.5 |
| 24 (CH3) | 17.7 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 27.1 |
| 28 (C) | 178.6 |
| 29 (CH3) | 24.7 |
| 30 (CH3) | 16.6 |
| 1' (CH) | 95.9 |
| 2' (CH) | 73.7 |
| 3' (CH) | 78.2 |
| 4' (CH) | 71 |
| 5' (CH) | 77.9 |
| 6' (CH2) | 69.6 |
| 1'' (CH) | 102.5 |
| 2'' (CH) | 72.5 |
| 3'' (CH) | 72.8 |
| 4'' (CH) | 68.9 |
| 5'' (CH) | 75.5 |
| 6'' (CH2) | 63.1 |
| 1''' (CH) | 106.2 |
| 2''' (CH) | 78.8 |
| 3''' (CH) | 78.6 |
| 4''' (CH) | 71.6 |
| 5''' (CH2) | 66.4 |
| 1'''' (CH) | 102 |
| 2'''' (CH) | 72 |
| 3'''' (CH) | 72.1 |
| 4'''' (CH) | 74 |
| 5'''' (CH) | 70.1 |
| 6'''' (CH3) | 18 |
