Spektraris NMR
156980-52-8
Common Name: 156980-52-8
Synonyms: 156980-52-8
CAS Registry Number:
InChI: InChI=1S/C42H62O16/c1-37(2)20-10-13-42(7)21(9-8-18-19-16-40(5,36(53)54)22(43)17-38(19,3)14-15-41(18,42)6)39(20,4)12-11-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h8-9,19-20,22-31,34-35,43-48H,10-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,20-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38-,39-,40-,41+,42+/m0/s1
InChIKey: InChIKey=VEPAVKSTRYVBJH-JDIPNKQNSA-N
Formula: C42H62O16
Molecular Weight: 822.933713
Exact Mass: 822.403786
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ohtani, K., Kasai, R., Yang, C.R., Yamasaki, K., Zhou, J., Tanaka, O. Phytochemistry (1994) 36, 139-45
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) | 37.6 |
| 2 (CH2) | 27.3 |
| 3 (CH) | 89.4 |
| 4 (C) | 39.6 |
| 5 (CH) | 52 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 32.6 |
| 8 (C) | 43 |
| 9 (C) | 155.1 |
| 10 (C) | 41.2 |
| 11 (CH) | 116 |
| 12 (CH) | 121.8 |
| 13 (C) | 146.7 |
| 14 (C) | 38.8 |
| 15 (CH2) | 26.1 |
| 16 (CH2) | 30.9 |
| 17 (C) | 32.6 |
| 18 (CH) | 45 |
| 19 (CH2) | 36.3 |
| 20 (C) | 48.8 |
| 21 (CH) | 72.2 |
| 22 (CH2) | 43.5 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 16.6 |
| 25 (CH3) | 25.5 |
| 26 (CH3) | 21.2 |
| 27 (CH3) | 19.8 |
| 28 (CH3) | 28 |
| 29 (C) | 180.1 |
| 30 (CH3) | 21 |
| 1' (CH) | 104.8 |
| 2' (CH) | 83.9 |
| 3' (CH) | 77.3 |
| 4' (CH) | 72.5 |
| 5' (CH) | 76.5 |
| 6' (C) | 170.4 |
| 1'' (CH) | 106.4 |
| 2'' (CH) | 76.1 |
| 3'' (CH) | 77.5 |
| 4'' (CH) | 72.7 |
| 5'' (CH) | 77.1 |
| 6'' (C) | 170.1 |
