Spektraris NMR
Orthosiphol U
Common Name: Orthosiphol U
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H42O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,21-27,37,40H,1,15-16H2,2-8H3/t21-,22+,23-,24+,25-,26-,27+,31+,32+,33+/m1/s1
InChIKey: InChIKey=VXLLVGCAWRWNCI-FQNFDSBVSA-N
Formula: C33H42O11
Molecular Weight: 614.68125
Exact Mass: 614.272712
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Awale, S., Tezuka, Y., Banskota, A.H., Adnyana, I.K., Kadota, S. J Nat Prod (2003) 66, 255-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Isopimaranes; 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) | 74.5 |
| 2 (CH) | 66.8 |
| 3 (CH) | 76.1 |
| 4 (C) | 37.2 |
| 5 (CH) | 36.6 |
| 6 (CH2) | 21.2 |
| 7 (CH) | 71.2 |
| 8 (C) | 75.6 |
| 9 (CH) | 44.1 |
| 10 (C) | 43.4 |
| 11 (CH) | 64.3 |
| 12 (CH2) | 43.3 |
| 13 (C) | 48.3 |
| 14 (C) | 210.1 |
| 15 (CH) | 140.9 |
| 16 (CH2) | 114.7 |
| 17 (CH3) | 26.9 |
| 18 (CH3) | 28 |
| 19 (CH3) | 22.4 |
| 20 (CH3) | 15.8 |
| 1a (C) | 165.4 |
| 1b (C) | 131.3 |
| 1c (CH) | 129.6 |
| 1d (CH) | 128 |
| 1e (CH) | 132.7 |
| 1f (CH) | 128 |
| 1g (CH) | 129.6 |
| 2a (C) | 170.53 |
| 2b (CH3) | 20.9 |
| 3a (C) | 170.51 |
| 3b (CH3) | 20.5 |
| 7a (C) | 168.8 |
| 7b (CH3) | 20.8 |
