3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.3471 -0.0016 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 2.1769 0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 -2.1783 0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 1.3104 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 -1.3090 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7753 1.1908 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -1.1915 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 2.3458 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0322 -2.3482 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 3.0120 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8102 -3.0108 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 2.6607 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 -2.6606 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 0.7043 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 -0.7031 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 1.3973 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -1.3962 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2781 0.6966 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -0.6956 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 1.1394 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8573 1.3021 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8529 -1.3045 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 -1.1352 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 2.3234 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 3.3052 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 -3.3065 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1959 -2.3293 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 4.0619 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 2.8251 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -2.8202 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 -4.0614 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 3.3344 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 2.7493 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8129 -2.7528 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 -3.3324 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 2.4821 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 -2.4810 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1614 1.2385 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 -1.2378 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
4.2 InChI
InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2
4.3 InChIKey
FNEPSTUXZLEUCK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCOC2=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)
