Spektraris NMR
Alnngisrsyuin B
Common Name: Alnngisrsyuin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H46O16/c1-46-24-12-19(7-8-23(24)41)30(42)28(15-39)51-36-26(48-3)13-20(14-27(36)49-4)34-22(17-50-37-33(45)32(44)31(43)29(16-40)52-37)21-10-18(6-5-9-38)11-25(47-2)35(21)53-34/h5-8,10-14,22,28-34,37-45H,9,15-17H2,1-4H3/b6-5+/t22-,28-,29+,30-,31+,32-,33+,34+,37+/m0/s1
InChIKey: InChIKey=WMRGZRXKBZGTEN-IXBYOHBGSA-N
Formula: C37H46O16
Molecular Weight: 746.752982
Exact Mass: 746.278585
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kijima, K., Otsuka, H., Ide, T., Ogimi, C., Hirata, E., Takushi, A., Takeda, Y. Phytochemistry (1998) 48, 669-76
Species:
Notes: Family : Lignans, Type : Neolignans; 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) | 132.9 |
| 2 (CH) | 112.4 |
| 3 (C) | 145.6 |
| 4 (C) | 149.2 |
| 5 (C) | 129.6 |
| 6 (CH) | 116.8 |
| 7 (CH) | 131.9 |
| 8 (CH) | 127.9 |
| 9 (CH2) | 63.9 |
| 1' (C) | 136.9 |
| 2' (CH) | 104 |
| 3' (C) | 154.4 |
| 4' (C) | 139.7 |
| 5' (C) | 154.4 |
| 6' (CH) | 104 |
| 7' (CH) | 89.1 |
| 8' (CH) | 53.4 |
| 9' (CH2) | 72.5 |
| 1'' (C) | 133.5 |
| 2'' (CH) | 111.7 |
| 3'' (C) | 148.8 |
| 4'' (C) | 147.2 |
| 5'' (CH) | 115.9 |
| 6'' (CH) | 120.9 |
| 7'' (CH) | 74.5 |
| 8'' (CH) | 88.9 |
| 9'' (CH2) | 61.9 |
| 1''' (CH) | 104.6 |
| 2''' (CH) | 75.3 |
| 3''' (CH) | 78.4 |
| 4''' (CH) | 71.7 |
| 5''' (CH) | 78.1 |
| 6''' (CH2) | 62.9 |
| 3a (CH3) | 56.4 |
| 3'a (CH3) | 56.8 |
| 5'a (CH3) | 56.8 |
| 3''a (CH3) | 56.9 |
