3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
-6.4056 -0.4245 0.2330 S 0 0 0 0 0 0 0 0 0 0 0 0
9.2086 -0.0419 0.1235 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8929 0.8060 -0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7879 1.2935 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5391 -1.0128 1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 0.2343 0.5994 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0576 1.9647 0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 2.4098 0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 -3.1010 -0.7751 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7821 0.7750 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1274 0.0839 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9430 1.4205 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5248 -0.4320 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7601 0.4243 -1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0097 0.6588 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 1.3583 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -1.0708 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 1.3530 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -1.6498 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 -1.8316 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 0.4397 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 0.6854 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 0.0372 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 0.3228 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1471 0.1599 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5698 0.9655 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 1.0883 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4695 0.0982 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 -2.9536 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 -0.8437 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4938 1.3768 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 -0.5304 -2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6668 -0.9559 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8830 1.2647 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 -3.6303 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6583 -0.7420 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6232 1.5197 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1161 -0.7092 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8686 0.8259 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0006 1.6875 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5221 2.3471 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6072 -0.3668 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2431 -1.4851 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1005 -0.2100 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4368 0.9391 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 2.3940 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 0.7845 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3810 -1.1141 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 -1.4370 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5808 -0.1509 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 1.2861 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 1.5132 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6662 -1.6754 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 2.2922 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -3.4271 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1018 -1.8762 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4891 2.0951 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 0.1967 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7668 -1.4472 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5179 -0.7920 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -4.6498 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7438 -0.8608 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1756 -1.7153 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3433 -0.0631 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 28 1 0 0 0 0
2 36 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
8 16 2 0 0 0 0
9 20 1 0 0 0 0
9 35 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 29 2 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 32 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 33 2 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
30 53 1 0 0 0 0
31 34 2 0 0 0 0
31 54 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
4.2 InChl
InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
4.3 InChlKey
UJGTUKMAJVCBIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OCC2=NN=C(N2C3=CN=CC=C3)SC4CCCC4)C5=CC=C(C=C5)S(=O)(=O)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
