Spektraris NMR
Gentinone B
Common Name: Gentinone B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H54O8/c1-11-19(2)31(40)44-24-18-36(9)22(21-16-23(43-32(21)41)30-34(6,7)45-30)12-13-25(36)37(10)28(42-20(3)38)17-26-33(4,5)27(39)14-15-35(26,8)29(24)37/h13-15,19,21-24,26,28-30,32,41H,11-12,16-18H2,1-10H3/t19?,21-,22-,23+,24+,26-,28+,29+,30-,32-,35-,36-,37+/m0/s1
InChIKey: InChIKey=MPMIHHLYVDJKFP-ROVINMHMSA-N
Formula: C37H54O8
Molecular Weight: 626.821268
Exact Mass: 626.381869
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Omobuwajo O, Martín MT, Perromat G, Sevenet T, Païs M J Nat Prod (1996) 59, 614
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Apotirucallanes; 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 (CH) | 158.5 |
| 2 (CH) | 126.9 |
| 3 (C) | 204.2 |
| 4 (C) | 44.5 |
| 5 (CH) | 45.7 |
| 6 (CH2) | 23.9 |
| 7 (CH) | 74.1 |
| 8 (C) | 44.5 |
| 9 (CH) | 45.2 |
| 10 (C) | 42 |
| 11 (CH) | 70.6 |
| 12 (CH2) | 42.1 |
| 13 (C) | 45.6 |
| 14 (C) | 159.5 |
| 15 (CH) | 119.1 |
| 16 (CH2) | 35.9 |
| 17 (CH) | 52.7 |
| 18 (CH3) | 20.1 |
| 19 (CH3) | 20.5 |
| 20 (CH) | 46.1 |
| 21 (CH) | 97.6 |
| 22 (CH2) | 31.7 |
| 23 (CH) | 78.9 |
| 24 (CH) | 68 |
| 25 (C) | 57.6 |
| 26 (CH3) | 25.3 |
| 27 (CH3) | 19.8 |
| 28 (CH3) | 26.3 |
| 29 (CH3) | 21.5 |
| 30 (CH3) | 30.3 |
| 7a (C) | 170.4 |
| 7b (CH3) | 20.1 |
| 11a (C) | 176.6 |
| 11b (CH) | 42 |
| 11c (CH2) | 26.8 |
| 11d (CH3) | 12.4 |
| 11ab (CH3) | 17.2 |
