3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-5.3741 -0.6071 2.4194 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3269 -3.2212 1.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1546 -3.5284 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -0.6175 -0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 0.9083 0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0858 1.4010 2.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 1.9382 0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 2.4524 2.1142 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 2.8066 0.8738 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 1.7881 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1707 0.7131 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 -1.1835 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 3.1665 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 -1.1381 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -1.3153 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 4.2532 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3193 -0.3523 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 -1.7388 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 -0.4956 -2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -1.0546 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 -1.6971 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5955 -0.4537 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 5.6309 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -1.0110 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7583 -2.7394 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 0.0281 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 -2.0439 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 0.0345 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6554 -2.0374 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 1.1127 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 -0.9983 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 1.7967 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4504 1.5755 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4195 -2.2208 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3408 -0.6380 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 3.4023 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 3.1609 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9484 4.0451 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4737 4.2513 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -2.2531 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1151 -0.0239 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 -2.1717 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 0.0511 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 5.6767 0.2256 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7210 6.3920 -1.3956 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2441 5.8832 -0.6465 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8804 -2.8629 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8404 0.8367 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 -2.8414 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2685 -0.9931 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 -4.2001 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 2.9510 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
2 51 1 0 0 0 0
3 25 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 11 2 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 30 2 0 0 0 0
7 9 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 52 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 23 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
31 50 1 0 0 0 0
M ISO 3 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazole-4-carboxylic acid
4.2 InChl
InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)/i1D3
4.3 InChlKey
ZEUXAIYYDDCIRX-FIBGUPNXSA-N
4.4 Canonical SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
