3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 59 0 1 0 0 0 0 0999 V2000
2.9980 2.5364 2.3976 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 3.5647 0.6838 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 -2.4655 -2.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 -3.9908 0.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 1.1657 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5006 0.6374 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4193 1.0243 -0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -1.4706 -0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1924 -1.7942 0.3947 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8100 -2.6479 -1.2269 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2580 -3.8822 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 -1.3446 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 -1.1849 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -3.3056 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2508 -1.1952 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 -0.0181 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 -0.6156 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 1.1959 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7371 -0.5937 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 2.4756 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9730 -0.0026 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7156 2.6070 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 2.6932 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 0.0439 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 2.9112 -1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4056 0.6213 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 3.0350 -3.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -0.5447 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1957 -1.5058 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8680 -2.7726 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -4.3207 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8664 -4.6277 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 -1.4204 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 -2.1690 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 -1.7229 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 -0.1478 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 -0.6080 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4921 -2.2142 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3899 0.0062 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6451 0.0829 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 -1.1998 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2266 0.4076 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -1.6569 -2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9681 -1.6188 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5408 -0.0243 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 1.0120 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1988 -0.5903 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 1.7654 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 3.5125 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 1.7748 -1.5189 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3685 3.5194 -1.4062 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9972 0.6655 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4580 -0.9693 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 2.0797 -1.3421 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1185 3.8234 -1.2042 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9275 3.8820 -3.4739 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7041 3.1921 -3.5201 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7084 2.1264 -3.6166 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.2849 1.0084 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 43 1 0 0 0 0
4 14 2 0 0 0 0
5 18 2 0 0 0 0
6 26 1 0 0 0 0
6 59 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 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
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
M ISO 7 50 2 51 2 54 2 55 2 56 2 57 2 58 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-[(1R,2R,3R)-2-(6,6,7,7,8,8,8-heptadeuterio-4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
4.2 InChI
InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17,24H,2-13H2,1H3,(H,26,27)/t14-,15-,17-/m1/s1/i1D3,2D2,3D2
4.3 InChIKey
DBVFKLAGQHYVGQ-QHZIEZROSA-N
4.4 Canonical SMILES
CCCCC(C(=O)CCC1C(CC(=O)C1CCCCCCC(=O)O)O)(F)F
4.5 Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CC(C(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)(F)F
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)
