3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
10.1238 0.5835 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1066 -1.4495 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 -0.2852 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4299 0.5071 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 0.5445 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 -0.3775 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 -0.3039 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9536 0.4595 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6915 0.5764 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 -0.4225 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 -0.2727 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5117 0.3666 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2503 0.5585 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7978 -0.4619 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5235 -0.2896 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0705 0.3843 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7739 0.5892 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3137 -0.4754 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0385 -0.2314 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0953 -0.8831 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 -1.0006 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 1.1993 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 1.1222 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 1.1689 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 1.2284 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6327 -1.1030 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -0.9484 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 -0.9427 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -0.9667 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9407 1.0126 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9903 1.2003 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 1.2266 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 1.2277 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 -1.1553 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1981 -0.9925 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 -0.9364 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9774 -0.9179 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5162 0.9330 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5262 1.1099 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2442 1.1920 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 1.2336 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8113 -1.1820 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7826 -1.0473 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5273 -0.9615 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 -0.9269 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0427 1.1361 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1273 0.9228 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7710 1.2592 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7878 1.1899 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3864 -1.2226 0.6833 H 1 0 0 0 0 0 0 0 0 0 0 0
-11.3004 -0.9979 -1.0751 H 1 0 0 0 0 0 0 0 0 0 0 0
-12.2128 0.1477 -0.0779 H 1 0 0 0 0 0 0 0 0 0 0 0
10.9632 0.0763 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 53 1 0 0 0 0
2 19 2 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 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 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
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
M ISO 3 50 2 51 2 52 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
17,17,17-trideuterioheptadecanoic acid
4.2 InChI
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/i1D3
4.3 InChIKey
KEMQGTRYUADPNZ-FIBGUPNXSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCCC(=O)O
4.5 Isomeric SMILES
[2H]C([2H])([2H])CCCCCCCCCCCCCCCC(=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)
