3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-1.7338 1.1906 -1.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0008 -0.1322 1.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3890 -2.2461 -0.2492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 2.2226 -0.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -3.4225 -1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0221 0.0559 -0.6814 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0064 -1.0672 -0.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0905 0.5112 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 1.4454 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 1.3967 2.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 0.4214 2.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -0.7199 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6467 2.2042 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 -3.3560 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 3.3214 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 -4.5109 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5066 -0.4351 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7961 -0.1133 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 0.1677 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2581 0.4972 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 1.1010 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4995 1.4678 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0142 -0.3261 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 -1.2807 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 2.0923 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6327 1.9970 3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5640 0.0230 3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 2.9644 -3.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 3.7098 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 4.1301 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1803 -4.7290 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 -4.2783 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 -5.3950 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5888 0.2441 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7511 1.3515 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1873 0.9645 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6378 2.5482 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7712 1.1869 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 17 3 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 19 3 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(E)-1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate
4.2 InChI
InChI=1S/C17H16O5/c1-4-5-6-7-8-10-16(21-13(2)18)17(22-14(3)19)15-11-9-12-20-15/h4-5,9,11-12,16-17H,1-3H3/b5-4+
4.3 InChIKey
WCXFKFDHRIMXRF-SNAWJCMRSA-N
4.4 Canonical SMILES
CC=CC#CC#CC(C(C1=CC=CO1)OC(=O)C)OC(=O)C
4.5 Isomeric SMILES
C/C=C/C#CC#CC(C(C1=CC=CO1)OC(=O)C)OC(=O)C
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)
