Spektraris NMR
Cratoxyarborequinone B
Common Name: Cratoxyarborequinone B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C49H54O9/c1-27(2)14-12-16-29(5)20-21-58-39-26-37(51)44(45(52)32-18-10-9-11-19-32)49(56)42(39)33(22-30(6)17-13-15-28(3)4)41-38(57-8)25-35-43(48(41)55)47(54)40-34(46(35)53)23-31(7)24-36(40)50/h9-11,14-15,18-20,23-26,30,33,50-51,55-56H,12-13,16-17,21-22H2,1-8H3/b29-20+
InChIKey: InChIKey=NJNLSHFEGBVWNG-ZTKZIYFRSA-N
Formula: C49H54O9
Molecular Weight: 786.949504
Exact Mass: 786.376783
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Seo, E.K., Kim, N.C., Wani, M.C., Wall, M.E., Navarro, H.A., Burgess, J.P., Kawanishi, K., Kardono, L.B., Riswan, S., Rose, W.C., Fairchild, C.R., Farnsworth, N.R., Kinghorn, A.D. J Nat Prod (2002) 65, 299-305
Species:
Notes: Family : Aromatics, Type : Anthraquinones, Group : Anthraquinones; 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 (C) | 161.6 |
| 2 (C) | 126.2 |
| 3 (C) | 164 |
| 4 (CH) | 103.8 |
| 4a (C) | 133 |
| 5 (CH) | 121.4 |
| 6 (C) | 148.8 |
| 7 (CH) | 124.6 |
| 8 (C) | 162.6 |
| 8a (C) | 113.5 |
| 9 (C) | 191.5 |
| 9a (C) | 110.6 |
| 10 (C) | 181.8 |
| 10a (C) | 133 |
| 1' (C) | 106.3 |
| 2' (C) | 158.4 |
| 3' (C) | 108.7 |
| 4' (C) | 164.1 |
| 5' (CH) | 93.3 |
| 6' (C) | 163 |
| 7' (C) | 141.8 |
| 8' (CH) | 128.3 |
| 9' (CH) | 127.8 |
| 10' (CH) | 131.2 |
| 11' (CH) | 127.8 |
| 12' (CH) | 128.3 |
| 13' (C) | 199.4 |
| 1'' (CH2) | 65.7 |
| 2'' (CH) | 119.2 |
| 3'' (C) | 140.9 |
| 4'' (CH2) | 39.6 |
| 5'' (CH3) | 16.6 |
| 6'' (CH2) | 26.4 |
| 7'' (CH) | 123.6 |
| 8'' (C) | 131.9 |
| 9'' (CH3) | 25.6 |
| 10'' (CH3) | 17.7 |
| 1''' (CH) | 28.6 |
| 2''' (CH2) | 38.9 |
| 3''' (CH) | 31 |
| 4''' (CH2) | 37.2 |
| 5''' (CH3) | 19.6 |
| 6''' (CH2) | 25.6 |
| 7''' (CH) | 124.9 |
| 8''' (C) | 131 |
| 9''' (CH3) | 25.5 |
| 8'''a (CH3) | 17.6 |
| 3a (CH3) | 56.4 |
| 6a (CH3) | 22.1 |
