3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-5.4589 -1.1229 2.3724 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -3.7483 1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0412 -0.9276 -0.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 0.5076 0.6566 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 1.4516 2.2342 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2521 1.9804 0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 2.4465 2.1504 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5719 2.7936 0.9134 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 1.5112 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 0.3825 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 -1.4208 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 2.8675 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 -1.2817 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 -1.6863 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4198 4.0071 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4181 -0.7786 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 -1.8665 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 -0.5682 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -1.0248 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1569 -1.7382 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5023 -0.4397 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 5.3611 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 -0.8912 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 -3.1126 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8849 0.1713 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2937 -1.8602 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 0.2651 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 -1.7663 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 1.1919 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1299 -0.7037 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6753 1.3724 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 1.5035 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -2.4739 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 -0.8796 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 2.8791 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0604 3.0293 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 3.8732 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 3.9892 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -2.4343 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 -0.1078 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5336 -2.2015 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1503 0.1196 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 5.4241 0.2879 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2685 6.1609 -1.3229 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7571 5.5402 -0.5890 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -3.6616 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 -2.6962 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6379 1.0871 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3428 -2.5204 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1892 -0.6304 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 2.9097 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 24 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 10 2 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 29 2 0 0 0 0
6 8 2 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 51 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 22 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
30 50 1 0 0 0 0
M ISO 3 43 2 44 2 45 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazole-4-carbaldehyde
4.2 InChI
InChI=1S/C22H21ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28)/i1D3
4.3 InChIKey
FQZSMTSTFMNWQF-FIBGUPNXSA-N
4.4 Canonical SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C=O)Cl
4.5 Isomeric SMILES
[2H]C([2H])([2H])CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C=O)Cl
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)
