Isoxuxuarine E b

Isoxuxuarine E b

Common Name: Isoxuxuarine E b

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-60(65)44(62)30-36-35(59(60,12)68-39)15-16-40-53(36,6)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59-,60+/m1/s1

InChIKey: InChIKey=FSCQPKNDXDBVDG-HODKZATGSA-N

Formula: C60H78O9

Molecular Weight: 943.258177

Exact Mass: 942.564584

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Shirota, O., Sekita, S., Satake, M., Morita, H., Takeya, K., Itokawa, H. Chem Pharm Bull (2004) 52, 739-46

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 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) 114.9
2 (C) 189.6
3 (C) 90.7
4 (C) 77.2
5 (C) 132.1
6 (CH) 128.7
7 (CH) 116.9
8 (C) 164.5
9 (C) 44.1
10 (C) 173.3
11 (CH2) 32.9
12 (CH2) 29.9
13 (C) 38.7
14 (C) 44.4
15 (CH2) 28.6
16 (CH2) 36.4
17 (C) 30.6
18 (CH) 44.4
19 (CH2) 30.9
20 (C) 40.5
21 (CH2) 29.91
22 (CH2) 34.8
23 (CH3) 24.2
25 (CH3) 39.3
26 (CH3) 22.4
27 (CH3) 18.3
28 (CH3) 31.6
29 (C) 178.9
30 (CH3) 32.8
1' (CH) 110.7
2' (C) 144.2
3' (C) 138.5
4' (C) 128.2
5' (C) 124
6' (C) 187.8
7' (CH) 126.2
8' (C) 171.5
9' (C) 39.9
10' (C) 151.1
11' (CH2) 34.2
12' (CH2) 29.6
13' (C) 39
14' (C) 44.7
15' (CH2) 28.5
16' (CH2) 36.4
17' (C) 30.6
18' (CH) 44.3
19' (CH2) 30.8
20' (C) 40.4
21' (CH2) 29.71
22' (CH2) 34.7
23' (CH3) 12.8
25' (CH3) 38
26' (CH3) 20.9
27' (CH3) 18.2
28' (CH3) 31.6
29' (C) 178.7
30' (CH3) 32.8
29a (CH3) 51.6
29'a (CH3) 51.6