3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
5.3775 0.7936 2.6634 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4676 3.6613 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 0.9060 -0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1037 -0.6585 0.7812 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 -1.5869 2.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 -1.9392 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 -2.5885 1.9468 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 -2.8332 0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2999 -0.4274 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 -1.4676 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 1.5077 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 -2.8824 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7121 1.5672 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 1.3706 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -3.9307 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 0.5808 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 3.0322 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 1.8616 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 0.7525 -2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 1.1164 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 1.7344 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 0.6254 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5614 -5.3411 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 0.9842 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9339 -0.1318 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 2.0088 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3028 -0.2234 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 1.9173 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 -1.2106 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1573 0.8012 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -1.2961 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -1.3817 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 1.0381 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 2.5671 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -2.9718 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -3.0794 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -3.7634 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -3.8340 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 3.4378 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 3.3270 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 2.3413 0.8467 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2719 0.3659 -2.9569 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5577 2.1207 1.3109 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1241 0.1412 -2.4838 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6287 -5.5516 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 -6.0740 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0699 -5.4815 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 2.8869 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4151 4.6198 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7252 -1.0863 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3081 2.7149 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2232 0.7298 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7505 -3.1299 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 49 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 9 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 53 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 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 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 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 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 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 48 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
30 52 1 0 0 0 0
M ISO 4 41 2 42 2 43 2 44 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]imidazol-4-yl]methanol
4.2 InChl
InChI=1S/C22H23ClN6O/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/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)/i9D,10D,11D,12D
4.3 InChlKey
PSIFNNKUMBGKDQ-IRYCTXJYSA-N
4.4 Canonical SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1CN2C(=NC(=C2CO)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
