Spektraris NMR
Saponaceol A
Common Name: Saponaceol A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31?,32-,33+,34+,35-,38+,39?,43?,44-,45+,46+/m1/s1
InChIKey: InChIKey=ZEGGEDOMPWZJBY-OJCREALKSA-N
Formula: C46H69N1O11
Molecular Weight: 812.041961
Exact Mass: 811.487062
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) | 44.3 |
| 2 (CH) | 66.8 |
| 3 (CH) | 85.3 |
| 4 (C) | 39.2 |
| 5 (CH) | 50.6 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 26.1 |
| 8 (C) | 134.8 |
| 9 (C) | 133.4 |
| 10 (C) | 38.1 |
| 11 (CH2) | 32.2 |
| 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) | 20.1 |
| 20 (CH) | 43.9 |
| 21 (CH) | 93.2 |
| 22 (CH2) | 24.4 |
| 23 (CH2) | 26.5 |
| 24 (CH) | 75 |
| 25 (C) | 71.2 |
| 26 (CH3) | 26.1 |
| 27 (CH3) | 26.8 |
| 28 (CH3) | 28.6 |
| 29 (CH3) | 17.9 |
| 30 (CH3) | 24.2 |
| 3a (C) | 172.1 |
| 3b (CH2) | 46.9 |
| 3c (C) | 70.8 |
| 3d (CH2) | 47.1 |
| 3e (C) | 172 |
| 3ca (CH3) | 28.5 |
| 3ea (CH) | 54.3 |
| 3eb (CH2) | 37.9 |
| 3ec (C) | 137.5 |
| 3ed (CH) | 129.6 |
| 3ee (CH) | 128.9 |
| 3ef (CH) | 127.2 |
| 3eg (CH) | 128.9 |
| 3eh (CH) | 129.6 |
| 3ei (C) | 172.7 |
| 3ej (CH3) | 52 |
