3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 1 0 0 0 0 0999 V2000
9.1559 -1.5150 -1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2074 -1.7043 1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6313 0.6080 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5711 0.5824 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 0.5870 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 0.5950 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 0.5950 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1612 0.6005 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 0.6232 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4839 0.5630 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 0.5707 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7087 0.5578 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0025 0.5676 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9942 0.5062 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9050 -0.4239 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9340 -0.4373 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1825 -0.4118 -0.6933 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2002 -0.4869 0.6588 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3292 -0.5302 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3600 -0.4370 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2701 -0.6187 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3097 -0.3915 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 1.5068 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 -0.2569 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 1.4485 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 -0.3121 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9878 -0.3035 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9955 1.4570 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 1.4759 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 -0.2813 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 1.4673 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -0.2935 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 1.4956 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -0.2648 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 -0.2298 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 1.5319 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5318 1.4298 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5017 -0.3312 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7085 1.4444 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6470 -0.3168 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 -0.2892 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7096 1.4694 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1991 1.4400 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 1.2990 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7034 -1.2971 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7688 -1.2305 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2691 0.5022 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2446 0.3384 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9580 -1.4663 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0007 -1.7017 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1045 -0.6973 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1518 -0.3512 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 49 1 0 0 0 0
2 18 1 0 0 0 0
2 50 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 3 0 0 0
13 43 1 0 0 0 0
14 16 2 3 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 21 3 0 0 0 0
20 22 3 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
icosa-4,16-dien-1,19-diyne-3,18-diol
4.2 InChI
InChI=1S/C20H30O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,15-22H,5-14H2
4.3 InChIKey
JVVMUHJDTNMVHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CC(C=CCCCCCCCCCCC=CC(C#C)O)O
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)
