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
-5.3743 -0.6044 2.4184 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3294 -3.2203 1.6548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 -3.5265 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -0.6168 -0.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9864 0.9099 0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 1.4015 2.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5123 1.9354 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2557 2.4519 2.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 2.8041 0.8712 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5125 1.7884 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 0.7140 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 -1.1835 -1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 3.1669 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 -1.1396 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6966 -1.3139 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 4.2532 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3189 -0.3504 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 -1.7407 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 -0.4968 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -1.0564 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 -1.6991 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -0.4551 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 5.6309 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 -1.0129 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7601 -2.7380 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 0.0277 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2915 -2.0450 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 0.0362 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6566 -2.0366 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 1.1118 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2054 -0.9960 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9719 1.7976 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 1.5748 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4201 -2.2204 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 -0.6377 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 3.4038 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 3.1607 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 4.0440 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 4.2519 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 -2.2550 0.5766 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1143 -0.0245 -3.0442 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5231 -2.1740 1.1197 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2767 0.0500 -2.5031 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2368 5.8843 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7131 6.3917 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 5.6761 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 -2.8649 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8380 0.8395 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2923 -2.8400 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 -0.9892 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 -4.1991 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 2.9511 2.9305 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 4 40 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
2-butyl-5-chloro-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]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)/i9D,10D,11D,12D
4.3 InChlKey
ZEUXAIYYDDCIRX-IRYCTXJYSA-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]C1=C(C(=C(C(=C1CN2C(=NC(=C2C(=O)O)Cl)CCCC)[2H])[2H])C3=CC=CC=C3C4=NNN=N4)[2H]
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
