Spektraris NMR
Clerodendrin A
Common Name: Clerodendrin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28?,29+,30+,31-/m1/s1
InChIKey: InChIKey=NXKWGKNTUFLKGN-DXRIAIAVSA-N
Formula: C31H42O12
Molecular Weight: 606.659184
Exact Mass: 606.267627
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kawai, K., Amano, T., Nishida, R., Kuwahara, Y., Fukami, H. Phytochemistry (1998) 49, 1975-80
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) | 31.8 |
| 2 (CH) | 70.9 |
| 3 (CH) | 73.8 |
| 4 (C) | 62.1 |
| 5 (C) | 44.3 |
| 6 (CH) | 71.4 |
| 7 (CH) | 124.4 |
| 8 (C) | 139.3 |
| 9 (C) | 42.3 |
| 10 (CH) | 38 |
| 11 (CH) | 85.8 |
| 12 (CH2) | 33.2 |
| 13 (CH) | 45.7 |
| 14 (CH) | 102.1 |
| 15 (CH) | 146.5 |
| 16 (CH) | 109 |
| 17 (CH3) | 19.4 |
| 18 (CH2) | 43.7 |
| 19 (CH2) | 62.6 |
| 20 (CH3) | 19.7 |
| 3a (C) | 170.1 |
| 3b (C) | 82.1 |
| 3c (CH2) | 31.9 |
| 3d (CH3) | 7.4 |
| 3ba (C) | 170.5 |
| 3bb (CH3) | 21 |
| 3bc (CH3) | 20.8 |
| 6a (C) | 170.7 |
| 6b (CH3) | 21.1 |
| 19a (C) | 171.8 |
| 19b (CH3) | 21.3 |
