Spektraris NMR
Saponaceol B
Common Name: Saponaceol B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H67NO12/c1-41(2)31-17-16-28-29(21-32(48)46(8)27(19-20-45(28,46)7)26-15-18-33(42(3,4)55)59-39(26)53)44(31,6)22-30(38(41)52)58-35(50)24-43(5,56)23-34(49)47-36(40(54)57-9)37(51)25-13-11-10-12-14-25/h10-14,26-27,31-33,36-37,39,48,51-53,55-56H,15-24H2,1-9H3,(H,47,49)/t26-,27-,31+,32+,33-,36?,37?,39?,43?,44-,45+,46+/m1/s1
InChIKey: InChIKey=ROANTUQEUKXGTN-DFLZJPNQSA-N
Formula: C46H67N1O12
Molecular Weight: 826.025484
Exact Mass: 825.466327
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) | 41.1 |
| 2 (C) | 74.4 |
| 3 (C) | 79.5 |
| 4 (C) | 40.2 |
| 5 (CH) | 50.8 |
| 6 (CH2) | 18.9 |
| 7 (CH2) | 26.9 |
| 8 (C) | 135 |
| 9 (C) | 133.3 |
| 10 (C) | 38.7 |
| 11 (CH2) | 32.4 |
| 12 (CH) | 73 |
| 13 (C) | 50.3 |
| 14 (C) | 50.8 |
| 15 (CH2) | 32.4 |
| 16 (CH2) | 27.9 |
| 17 (CH) | 40.2 |
| 18 (CH3) | 17.5 |
| 19 (CH3) | 20.3 |
| 20 (CH) | 44.2 |
| 21 (CH) | 93.4 |
| 22 (CH2) | 24.8 |
| 23 (CH2) | 26.5 |
| 24 (CH) | 75.2 |
| 25 (C) | 71.4 |
| 26 (CH3) | 26.5 |
| 27 (CH3) | 27.1 |
| 28 (CH3) | 29.1 |
| 29 (CH3) | 17.5 |
| 30 (CH3) | 24.6 |
| 2a (C) | 171.8 |
| 2b (CH2) | 47.1 |
| 2c (C) | 71 |
| 2d (CH2) | 47.5 |
| 2e (C) | 171.7 |
| 2f (CH) | 59.7 |
| 2g (CH) | 73 |
| 2h (C) | 142.9 |
| 2i (CH) | 126.8 |
| 2j (CH) | 128.6 |
| 2k (CH) | 127.8 |
| 2l (CH) | 128.6 |
| 2m (CH) | 126.8 |
| 2ca (CH3) | 29 |
| 2fa (C) | 172.3 |
| 2fb (CH3) | 52.3 |
