3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 42 0 1 0 0 0 0 0999 V2000
3.6750 3.0921 0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9784 2.4445 -1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 -3.0488 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4589 -1.8536 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 -2.6915 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 -2.2555 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 -3.8403 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 -1.0839 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 -3.4439 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -0.4568 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 0.8308 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 1.7968 -0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7483 1.7956 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 1.7514 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4669 1.4379 -0.5119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8133 1.6651 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 1.5716 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 1.6077 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8366 0.6810 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -3.8319 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 -3.4763 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 -1.0814 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 -1.4344 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 -2.2737 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2786 -1.8888 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 -2.6645 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -3.0588 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 -4.6612 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9806 -4.2293 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 -0.3892 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8846 -1.4601 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0335 -4.3016 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -3.0877 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -2.6464 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1834 -1.0889 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 1.1927 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 1.5843 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 3.0564 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 0.4674 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 2.5459 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 3.3149 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 0.8651 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -0.2704 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 38 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 14 3 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 17 3 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
4.2 InChI
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1
4.3 InChIKey
QWCNQXNAFCBLLV-YWALDVPYSA-N
4.4 Canonical SMILES
CCCCCCCC=CC(C#CC#CC(C=C)O)O
4.5 Isomeric SMILES
CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
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)
