3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-4.9180 -1.2322 2.0210 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6606 -2.3035 -1.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 -0.8104 -2.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 -4.4742 1.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 -4.0907 1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5779 1.4066 -1.1153 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 3.1201 0.2671 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 2.4032 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 2.6175 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 0.4450 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0915 3.5806 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 1.4937 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6013 3.8183 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 -0.6677 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 2.5583 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 0.5966 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 -0.2806 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 4.8058 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 -0.9002 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -1.4638 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 -0.4212 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 -1.9290 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7493 -2.4927 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 -2.7251 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -0.0789 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3690 -1.1257 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 1.0870 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 -3.7973 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0374 1.0328 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2524 -0.1723 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1811 1.6689 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 3.0129 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5800 0.0146 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 1.0020 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 4.5407 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 3.1790 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 2.8699 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9009 4.2050 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 2.9539 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 0.5894 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7709 4.4360 2.7693 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1120 4.9593 1.7360 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5434 5.7764 1.6285 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8993 -0.2889 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -1.3126 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 -1.4462 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 0.2159 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9569 -2.0940 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 -3.0895 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3889 1.9419 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7615 1.8370 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1294 -0.4810 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 -2.8755 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2873 -5.1947 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 30 1 0 0 0 0
2 26 1 0 0 0 0
2 53 1 0 0 0 0
3 26 2 0 0 0 0
4 28 1 0 0 0 0
4 54 1 0 0 0 0
5 28 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
M ISO 3 41 2 42 2 43 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(4,4,4-trideuteriobutyl)imidazol-1-yl]methyl]benzoic acid
4.2 InChI
InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+/i1D3
4.3 InChIKey
OROAFUQRIXKEMV-FDKNJLTISA-N
4.4 Canonical SMILES
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O
4.5 Isomeric SMILES
[2H]C([2H])([2H])CCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/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)
