Spektraris NMR
Inermes B
Common Name: Inermes B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H76O20/c1-25-14-40(66-30(6)57)50(21-61-27(3)54)36(12-13-37(65-29(5)56)52(50)23-63-52)48(25,9)38-16-33-18-43(72-46(33)69-38)71-44-19-34-17-39(70-47(34)73-44)49(10)26(2)15-41(67-31(7)58)51(22-62-28(4)55)45(49)35(60-11)20-42(68-32(8)59)53(51)24-64-53/h25-26,33-47H,12-24H2,1-11H3/t25-,26-,33+,34+,35?,36-,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,53-/m1/s1
InChIKey: InChIKey=HEWPPLVXCKTKCQ-DONDINJYSA-N
Formula: C53H76O20
Molecular Weight: 1033.160598
Exact Mass: 1032.492995
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Pandey, R., Verma, R.K., Gupta, M.M. Phytochemistry (2005) 66, 643-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 71.1 |
| 2 (CH2) | 32.7 |
| 3 (CH) | 67.2 |
| 4 (C) | 65.3 |
| 5 (C) | 46.3 |
| 6 (CH) | 71.3 |
| 7 (CH2) | 32.3 |
| 8 (CH) | 36.1 |
| 9 (C) | 40.2 |
| 10 (CH) | 47.6 |
| 11 (CH) | 83.1 |
| 12 (CH2) | 32.6 |
| 13 (CH) | 40.7 |
| 14 (CH2) | 39.5 |
| 15 (CH) | 103.8 |
| 16 (CH) | 109.1 |
| 17 (CH3) | 16.2 |
| 18 (CH2) | 42.6 |
| 19 (CH2) | 62.8 |
| 20 (CH3) | 13.9 |
| 1' (CH2) | 21 |
| 2' (CH2) | 30.9 |
| 3' (CH) | 67.2 |
| 4' (C) | 65.3 |
| 5' (C) | 46.3 |
| 6' (CH) | 71.3 |
| 7' (CH2) | 32.3 |
| 8' (CH) | 35.9 |
| 9' (C) | 40 |
| 10' (CH) | 47.8 |
| 11' (CH) | 83.4 |
| 12' (CH2) | 32.2 |
| 13' (CH) | 40.5 |
| 14' (CH2) | 38.2 |
| 15' (CH) | 103.6 |
| 16' (CH) | 107.1 |
| 17' (CH3) | 15.1 |
| 18' (CH2) | 42.6 |
| 19' (CH2) | 63.1 |
| 20' (CH3) | 13.8 |
| 1a (CH3) | 54.5 |
| 3a (C) | 169.6 |
| 3b (CH3) | 21 |
| 6a (C) | 170 |
| 6b (CH3) | 21.1 |
| 19a (C) | 171.1 |
| 19b (CH3) | 21.1 |
| 3'a (C) | 169.6 |
| 3'b (CH3) | 21 |
| 6'a (C) | 170 |
| 6'b (CH3) | 21.1 |
| 19'a (C) | 171.1 |
| 19'b (CH3) | 21.1 |
