3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 0 0 0 0 0 0999 V2000
-1.4335 2.1656 -0.9240 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2120 2.1965 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 -0.2067 -1.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3882 -4.3731 -0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 -1.7578 2.3766 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 -2.1013 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 -2.3499 2.3044 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 -2.5727 1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 2.9239 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 4.3870 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8547 0.8696 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 2.6400 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 0.9091 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9724 4.9809 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9955 1.9755 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 6.5000 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 -0.2999 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0910 -1.4545 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 -1.3496 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5222 0.9665 -2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 2.3704 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4016 0.7472 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 7.0717 2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 -2.7276 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 0.3524 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8747 1.7561 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4032 -2.5794 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 0.1098 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6857 -1.0250 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 -3.5185 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 -3.1958 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 0.6592 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 -1.6102 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9681 -4.7362 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0601 0.0740 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 -1.6220 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0963 -1.0607 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 -5.1145 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 4.6380 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 4.8662 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 2.4498 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 3.7247 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 4.5234 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 4.7277 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 6.9601 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 6.7648 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 -0.3237 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0089 0.6506 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 3.1551 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7672 6.8525 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 8.1586 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 6.6534 3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 -0.4320 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 2.0753 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 -3.2980 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 -2.3283 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -3.0503 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5397 -3.2004 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 -2.6268 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 1.5436 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9599 -2.4972 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6782 -5.3692 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9845 0.5016 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 -1.5166 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5031 -6.0552 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 -2.6135 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 2 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 19 2 0 0 0 0
4 31 1 0 0 0 0
4 38 2 0 0 0 0
5 7 1 0 0 0 0
5 36 2 0 0 0 0
6 8 2 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 66 1 0 0 0 0
9 10 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
19 27 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 26 2 0 0 0 0
21 49 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 30 1 0 0 0 0
24 31 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
29 36 1 0 0 0 0
30 34 2 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 35 1 0 0 0 0
32 60 1 0 0 0 0
33 37 1 0 0 0 0
33 61 1 0 0 0 0
34 38 1 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-butyl-5-methyl-6-pyridin-3-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
4.2 InChl
InChI=1S/C30H28N8/c1-3-4-11-28-33-27-17-26(23-8-7-16-31-18-23)20(2)32-30(27)38(28)19-21-12-14-22(15-13-21)24-9-5-6-10-25(24)29-34-36-37-35-29/h5-10,12-18H,3-4,11,19H2,1-2H3,(H,34,35,36,37)
4.3 InChlKey
KCOQNLYGMQJUJD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=C(C(=C2)C6=CN=CC=C6)C
4.5 lsomeric SMILES
-
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
