Spektraris NMR
Pisumsaponin I
Common Name: Pisumsaponin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-53,57-63H,10-21H2,1-8H3,(H,54,55)(H,64,65)/t22-,24-,25+,26+,27+,28-,29+,32-,33-,34+,35?,36-,37-,38+,39-,40+,41+,43-,44-,45+,47+,48-,49+,50+,51+/m0/s1
InChIKey: InChIKey=UZZVCPOZXWRBFO-VPXYOFQTSA-N
Formula: C51H80O21
Molecular Weight: 1029.170295
Exact Mass: 1028.51921
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Murakami, T., Kohno, K., Matsuda, H., Yoshikawa, M. Chem Pharm Bull (2001) 49, 73-7
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) | 38.7 |
| 2 (CH2) | 26.7 |
| 3 (CH) | 91.3 |
| 4 (C) | 44 |
| 5 (CH) | 56.1 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 33 |
| 8 (C) | 40.1 |
| 9 (CH) | 47.8 |
| 10 (C) | 36.5 |
| 11 (CH2) | 24.1 |
| 12 (CH) | 122.9 |
| 13 (C) | 144.1 |
| 14 (C) | 42 |
| 15 (CH2) | 26.7 |
| 16 (CH2) | 27.4 |
| 17 (C) | 36.9 |
| 18 (CH) | 44.9 |
| 19 (CH2) | 46.3 |
| 20 (C) | 30.6 |
| 21 (CH2) | 38.7 |
| 22 (CH) | 79.5 |
| 23 (CH3) | 23.1 |
| 24 (CH2) | 63.6 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 26.2 |
| 28 (CH3) | 21 |
| 29 (CH3) | 33.5 |
| 30 (CH3) | 27.3 |
| 1' (CH) | 105.5 |
| 2' (CH) | 78.5 |
| 3' (CH) | 76.9 |
| 4' (CH) | 73.8 |
| 5' (CH) | 77.7 |
| 6' (C) | 172.3 |
| 1'' (CH) | 101.9 |
| 2'' (CH) | 77.8 |
| 3'' (CH) | 76.6 |
| 4'' (CH) | 71.3 |
| 5'' (CH) | 76.5 |
| 6'' (CH2) | 61.8 |
| 1''' (CH) | 102.4 |
| 2''' (CH) | 72.4 |
| 3''' (CH) | 72.8 |
| 4''' (CH) | 74.5 |
| 5''' (CH) | 69.5 |
| 6''' (CH3) | 19 |
| 22a (C) | 167.2 |
| 22b (CH2) | 43.3 |
| 22c (C) | 169.6 |
