Spektraris NMR
Cratoxyarborequinone A
Common Name: Cratoxyarborequinone A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C44H46O9/c1-23(2)12-11-13-25(5)16-17-53-34-22-32(46)39(40(47)27-14-9-8-10-15-27)44(51)37(34)28(18-24(3)4)36-33(52-7)21-30-38(43(36)50)42(49)35-29(41(30)48)19-26(6)20-31(35)45/h8-10,12,14-16,19-22,24,28,45-46,50-51H,11,13,17-18H2,1-7H3/b25-16+
InChIKey: InChIKey=RVMDRFGVGIPJRT-PCLIKHOPSA-N
Formula: C44H46O9
Molecular Weight: 718.832298
Exact Mass: 718.314183
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 |
| 3 (C) | 164.1 |
| 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) | 106.4 |
| 2' (C) | 158.4 |
| 3' (C) | 109 |
| 4' (C) | 164.1 |
| 5' (CH) | 93.3 |
| 6' (C) | 162.9 |
| 7' (C) | 141.8 |
| 8' (CH) | 128.3 |
| 9' (CH) | 127.8 |
| 10' (CH) | 131.3 |
| 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) | 39.7 |
| 5'' (CH3) | 16.6 |
| 6'' (CH2) | 26.4 |
| 7'' (CH) | 123.6 |
| 8'' (C) | 132 |
| 9'' (CH3) | 25.7 |
| 10'' (CH3) | 17.7 |
| 1''' (CH) | 28.9 |
| 2''' (CH2) | 40.7 |
| 3''' (CH) | 26.4 |
| 4''' (CH3) | 22.8 |
| 5''' (CH3) | 22.6 |
| 3a (CH3) | 56.4 |
| 6a (CH3) | 22.2 |
