Spektraris NMR
Saponaceol C
Common Name: Saponaceol C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H67NO13/c1-43(2)34-18-17-30-31(23-35(50)48(8)29(20-21-47(30,48)7)28-16-19-36(44(3,4)56)61-40(28)53)46(34,6)24-33(60-42(55)59-10)39(43)62-38(52)26-45(5,57)25-37(51)49-32(41(54)58-9)22-27-14-12-11-13-15-27/h11-15,22,28-29,34-36,40,50,53,56-57H,16-21,23-26H2,1-10H3,(H,49,51)/b32-22-/t28-,29-,34+,35+,36-,40?,45?,46-,47+,48+/m1/s1
InChIKey: InChIKey=IQMQAGPBZCGUMZ-WHDQWODPSA-N
Formula: C48H67N1O13
Molecular Weight: 866.046361
Exact Mass: 865.461241
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Yoshikawa, K., Kuroboshi, M., Ahagon, S., Arihara, S. Chem Pharm Bull (2004) 52, 886-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 40.9 |
| 2 (C) | 70.4 |
| 3 (C) | 80.2 |
| 4 (C) | 39.5 |
| 5 (CH) | 50.1 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 26.4 |
| 8 (C) | 134.5 |
| 9 (C) | 132.8 |
| 10 (C) | 38.2 |
| 11 (CH2) | 32.1 |
| 12 (CH) | 72.7 |
| 13 (C) | 50 |
| 14 (C) | 50.5 |
| 15 (CH2) | 32.2 |
| 16 (CH2) | 27.6 |
| 17 (CH) | 39.9 |
| 18 (CH3) | 17.2 |
| 19 (CH3) | 19.8 |
| 20 (CH) | 43.9 |
| 21 (CH) | 93.2 |
| 22 (CH2) | 24.5 |
| 23 (CH2) | 26.1 |
| 24 (CH) | 75 |
| 25 (C) | 71.2 |
| 26 (CH3) | 26.1 |
| 27 (CH3) | 26.8 |
| 28 (CH3) | 28.3 |
| 29 (CH3) | 17.7 |
| 30 (CH3) | 24.3 |
| 2a (C) | 170.7 |
| 2aa (CH3) | 21.3 |
| 3a (C) | 171.8 |
| 3b (CH2) | 46.8 |
| 3c (C) | 70.7 |
| 3d (CH2) | 47.5 |
| 3e (C) | 171.5 |
| 3f (C) | 135.8 |
| 3g (CH) | 132.2 |
| 3h (C) | 134.5 |
| 3i (CH) | 130.4 |
| 3j (CH) | 129 |
| 3k (CH) | 129.5 |
| 3l (CH) | 129 |
| 3m (CH) | 130.4 |
| 3ca (CH3) | 28.2 |
| 3fa (C) | 166.4 |
| 3fb (CH3) | 52.3 |
