3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-3.3037 1.3364 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 -1.3845 1.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 2.8439 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -2.7024 -0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 1.3427 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 -1.2422 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4042 0.7291 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 -0.7529 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 2.7375 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 -2.7831 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0992 3.3242 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -3.0355 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2465 3.3047 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 -2.9764 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 2.7634 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -2.6615 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6409 0.6538 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 -0.7459 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7888 1.2456 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 -1.5271 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 0.4559 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8209 -0.9255 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3356 1.1952 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 0.8758 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3594 -1.1973 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3241 -0.8981 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 2.8865 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1741 3.2136 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2416 -3.2151 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7851 -3.2482 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 3.0169 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 4.4172 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 -4.0953 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6875 -2.4232 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 4.3999 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 2.9435 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 -2.3541 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 -4.0355 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 3.2004 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 3.0140 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 -3.1376 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 -3.0263 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 2.3192 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -2.6076 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7631 0.9212 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6689 -1.5374 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
4.2 InChI
InChI=1S/C16H24O6/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16/h1-4H,5-14H2
4.3 InChIKey
DSFHXKRFDFROER-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCOCCOC2=CC=CC=C2OCCOCCO1
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
