Spektraris NMR
Inermes A
Common Name: Inermes A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C52H74O19/c1-25-15-41(65-31(7)57)49(21-59-27(3)53)35(11-13-37(63-29(5)55)51(49)23-61-51)47(25,9)39-17-33-19-43(70-45(33)67-39)69-44-20-34-18-40(68-46(34)71-44)48(10)26(2)16-42(66-32(8)58)50(22-60-28(4)54)36(48)12-14-38(64-30(6)56)52(50)24-62-52/h25-26,33-46H,11-24H2,1-10H3/t25-,26-,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51-,52-/m1/s1
InChIKey: InChIKey=ONTGQKSCCGGHSV-FBBLIIGCSA-N
Formula: C52H74O19
Molecular Weight: 1003.134576
Exact Mass: 1002.48243
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 (CH2) | 21 |
| 2 (CH2) | 30.8 |
| 3 (CH) | 67.1 |
| 4 (C) | 65.2 |
| 5 (C) | 46.2 |
| 6 (CH) | 71.2 |
| 7 (CH2) | 33.1 |
| 8 (CH) | 35.9 |
| 9 (C) | 40.1 |
| 10 (CH) | 47.5 |
| 11 (CH) | 83.3 |
| 12 (CH2) | 32.6 |
| 13 (CH) | 40.6 |
| 14 (CH2) | 39.9 |
| 15 (CH) | 103.7 |
| 16 (CH) | 109 |
| 17 (CH3) | 16.2 |
| 18 (CH2) | 42.4 |
| 19 (CH2) | 62.7 |
| 20 (CH3) | 13.9 |
| 1' (CH2) | 21 |
| 2' (CH2) | 30.8 |
| 3' (CH) | 67 |
| 4' (C) | 65.2 |
| 5' (C) | 46.2 |
| 6' (CH) | 71.1 |
| 7' (CH2) | 33.1 |
| 8' (CH) | 35.9 |
| 9' (C) | 39.9 |
| 10' (CH) | 47.7 |
| 11' (CH) | 83.3 |
| 12' (CH2) | 32.1 |
| 13' (CH) | 40.6 |
| 14' (CH2) | 38.1 |
| 15' (CH) | 103.5 |
| 16' (CH) | 107 |
| 17' (CH3) | 15 |
| 18' (CH2) | 42.4 |
| 19' (CH2) | 63 |
| 20' (CH3) | 13.8 |
| 3a (C) | 169.5 |
| 3b (CH3) | 20.9 |
| 6a (C) | 169.9 |
| 6b (CH3) | 20.9 |
| 19a (C) | 171 |
| 19b (CH3) | 20.9 |
| 3'a (C) | 169.5 |
| 3'b (CH3) | 20.9 |
| 6'a (C) | 169.9 |
| 6'b (CH3) | 20.9 |
| 19'a (C) | 171 |
| 19'b (CH3) | 20.9 |
