Spektraris NMR
CHEMBL447272
Common Name: CHEMBL447272
Synonyms: CHEMBL447272
CAS Registry Number:
InChI: InChI=1S/C48H80O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41(49)52-40-29-30-45(6)38(44(40,4)5)28-31-47(8)39(45)26-25-37-42-36(35(2)3)27-32-48(42,43(50)51)34-33-46(37,47)7/h16-17,36-40,42H,2,9-15,18-34H2,1,3-8H3,(H,50,51)/b17-16-/t36-,37+,38-,39+,40-,42+,45-,46+,47+,48-/m0/s1
InChIKey: InChIKey=YRVHGCPAERWQAO-ZOWNOBABSA-N
Formula: C48H80O4
Molecular Weight: 721.148203
Exact Mass: 720.605661
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Su, B.N., Cuendet, M., Farnsworth, N.R., Fong, H.H., Pezzuto, J.M., Kinghorn, A.D. Planta Med (2002) 68, 1125-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 38.6 |
| 2 (CH2) | 25.5 |
| 3 (CH) | 80.5 |
| 4 (C) | 38.1 |
| 5 (CH) | 55.6 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 34.6 |
| 8 (C) | 41.1 |
| 9 (CH) | 50.7 |
| 10 (C) | 37.3 |
| 11 (CH2) | 21.2 |
| 12 (CH2) | 26 |
| 13 (CH) | 38.5 |
| 14 (C) | 42.9 |
| 15 (CH2) | 30.3 |
| 16 (CH2) | 32.8 |
| 17 (C) | 56.6 |
| 18 (CH) | 49.7 |
| 19 (CH) | 47.8 |
| 20 (C) | 151.3 |
| 21 (CH2) | 31.2 |
| 22 (CH2) | 37.6 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 16.3 |
| 26 (CH3) | 16.4 |
| 27 (CH3) | 14.9 |
| 28 (C) | 178.9 |
| 29 (CH2) | 110 |
| 30 (CH3) | 19.5 |
| 3a (C) | 173.3 |
| 3b (CH2) | 34.9 |
| 3c (CH2) | 24.2 |
| 3d (CH2) | 30.1 |
| 3e (CH2) | 29.9 |
| 3f (CH2) | 29.6 |
| 3g (CH2) | 29.4 |
| 3h (CH2) | 27.5 |
| 3i (CH) | 130.2 |
| 3j (CH) | 130.3 |
| 3k (CH2) | 27.6 |
| 3l (CH2) | 30.1 |
| 3m (CH2) | 29.9 |
| 3n (CH2) | 29.6 |
| 3o (CH2) | 29.4 |
| 3p (CH2) | 32.1 |
| 3q (CH2) | 23 |
| 3r (CH3) | 14.3 |
