Spektraris NMR
Kansuinin B
Common Name: Kansuinin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1
InChIKey: InChIKey=JFOILMZFESGPDU-GXRLDEOZSA-N
Formula: C38H42O14
Molecular Weight: 722.733145
Exact Mass: 722.257456
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wang, L.Y., Wang, N.L., Yao, X.S., Miyata, S., Kitanaka, S. J Nat Prod (2002) 65, 1246-51
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Jatrophanes; 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) | 87.1 |
| 2 (C) | 78.3 |
| 3 (CH) | 76.7 |
| 4 (CH) | 45.1 |
| 5 (CH) | 73.8 |
| 6 (C) | 135.8 |
| 7 (CH) | 64.6 |
| 8 (CH) | 72.7 |
| 9 (C) | 209.5 |
| 10 (C) | 48.1 |
| 11 (CH) | 60.8 |
| 12 (CH) | 59 |
| 13 (CH) | 42.6 |
| 14 (C) | 204.9 |
| 15 (C) | 96.1 |
| 16 (CH3) | 20.2 |
| 17 (CH2) | 128.3 |
| 18 (CH3) | 21.6 |
| 19 (CH3) | 19 |
| 20 (CH3) | 17 |
| 3a (C) | 172.4 |
| 3b (CH3) | 21.3 |
| 5a (C) | 164.9 |
| 5b (C) | 128.3 |
| 5c (CH) | 129.3 |
| 5d (CH) | 127.7 |
| 5e (CH) | 132.8 |
| 5f (CH) | 127.7 |
| 5g (CH) | 129.3 |
| 7a (C) | 166 |
| 7b (C) | 128.4 |
| 7c (CH) | 129.5 |
| 7d (CH) | 127.8 |
| 7e (CH) | 132.8 |
| 7f (CH) | 127.8 |
| 7g (CH) | 129.5 |
| 15a (C) | 168.8 |
| 15b (CH3) | 20.4 |
