3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-0.4991 3.4935 0.6242 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 3.5421 -0.3801 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6335 3.0442 -1.5046 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 0.8776 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 -0.3970 0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9372 0.5726 0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 1.5276 0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9971 -2.7870 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1316 -2.6684 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0479 -3.8565 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 -1.8663 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 0.4073 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3204 -0.5700 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 -0.0070 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 0.4279 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 0.8840 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7305 1.3100 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 0.5621 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9822 -0.4679 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7968 0.9413 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 1.4426 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 -1.2975 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -0.8545 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 2.9082 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2034 0.0798 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8984 -1.8205 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3410 -0.7251 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0358 -2.6254 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2571 -2.0777 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0180 -3.0425 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 -1.9407 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9111 -2.8215 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7730 -4.8089 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7692 -3.9254 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4187 -2.3675 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 -1.6832 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0767 1.4332 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 0.0433 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 -1.0349 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 -0.5933 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6212 0.7962 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 0.5265 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 1.9115 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 2.3585 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 1.2552 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 -2.3311 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1590 -1.5365 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2815 1.1315 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 -2.3000 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2917 -0.2989 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9700 -3.6802 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1424 -2.7048 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
4.2 InChl
InChI=1S/C22H23F3N4/c23-22(24,25)20-18(10-13-29-19(14-15-6-7-15)26-27-21(20)29)28-11-8-17(9-12-28)16-4-2-1-3-5-16/h1-5,10,13,15,17H,6-9,11-12,14H2
4.3 InChlKey
BQAVZGJJQFJSMW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1CC2=NN=C3N2C=CC(=C3C(F)(F)F)N4CCC(CC4)C5=CC=CC=C5
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
