3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-2.2675 4.4335 -0.5728 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 4.4611 0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 5.6798 -1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 -2.3347 0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -0.7229 1.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 -3.2382 -0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 -0.4778 0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -0.8666 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 -1.8272 0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 -2.9424 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2574 -0.8931 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7731 -2.1382 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5981 -0.1547 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 -3.1381 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7847 0.0249 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 -2.7893 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 -4.2877 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -3.5903 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 -5.0886 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 -4.7399 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 0.0864 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9270 1.5176 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9297 -1.9984 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 2.2356 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 2.2440 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 3.5870 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 1.9896 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5269 3.1575 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4402 0.2931 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 2.6653 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 3.8331 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3293 1.6277 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 3.3917 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -3.9733 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -2.9782 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 -0.6989 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -0.4885 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2396 -2.2475 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4645 -2.5654 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 0.8972 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 -0.1929 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6054 1.0737 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2943 -0.0061 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4646 -0.3762 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1081 -1.9244 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 -4.5687 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 -5.9818 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 -5.3719 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 -4.0450 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 3.3279 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 1.2753 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3564 3.3575 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3749 -0.2277 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4693 2.4550 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 4.5403 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1797 2.2625 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1487 3.8670 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 3.2946 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 2.4172 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 26 1 0 0 0 0
1 33 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
6 49 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 29 1 0 0 0 0
8 21 2 0 0 0 0
8 23 1 0 0 0 0
9 23 2 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 32 1 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
28 31 2 0 0 0 0
28 52 1 0 0 0 0
29 32 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
4.2 InChl
InChI=1S/C24H26N6O2S/c1-28-13-15-29(16-14-28)20-6-3-5-19(17-20)25-24-26-23-22(7-4-12-30(23)27-24)18-8-10-21(11-9-18)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,25,27)
4.3 InChlKey
RFZKSQIFOZZIAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=CC(=C2)NC3=NN4C=CC=C(C4=N3)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
