3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
8.0251 -2.5951 0.6344 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0625 -2.1352 -1.4848 F 0 0 0 0 0 0 0 0 0 0 0 0
9.5249 -1.2320 -0.1531 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6933 -1.3787 -0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9606 -0.6510 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 0.9178 0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3649 1.5230 -0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8930 -1.1243 0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9382 3.0183 -0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 -0.3719 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3808 1.4947 0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5918 0.8387 0.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 0.9667 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 1.9429 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 0.5815 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 1.3577 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8355 -0.0012 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 0.8109 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 0.8265 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6663 2.8432 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6515 -0.6063 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4749 1.7552 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1767 -2.5303 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 1.9863 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5901 -2.6936 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -3.2367 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1571 -3.1336 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 1.9114 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 -0.4058 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0218 0.6963 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4574 0.5868 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2980 -0.4104 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1920 -1.5519 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1945 0.0794 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 2.1969 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 2.8812 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0605 1.4708 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 -0.1405 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 2.1193 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 0.5024 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 -0.9711 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 -0.1724 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9366 3.6376 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5240 1.5988 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6394 -0.4653 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 2.9387 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6865 -2.1874 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3402 -2.2582 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8434 -3.7495 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0713 -3.2096 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7524 -2.7750 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3615 -4.2924 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1449 -3.1914 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1057 -2.5537 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4394 -4.1590 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 2.8115 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 -1.3899 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 21 2 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
8 45 1 0 0 0 0
9 20 2 0 0 0 0
9 22 1 0 0 0 0
10 19 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 31 2 0 0 0 0
12 32 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 24 1 0 0 0 0
20 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-tert-butyl-3-[1-[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]piperidin-4-yl]imidazole-4-carboxamide
4.2 InChl
InChI=1S/C21H24F3N7O2/c1-20(2,3)27-17(32)15-11-25-12-31(15)14-6-8-30(9-7-14)16-5-4-13(10-26-16)18-28-29-19(33-18)21(22,23)24/h4-5,10-12,14H,6-9H2,1-3H3,(H,27,32)
4.3 InChlKey
HWSHOMMVLGBIDN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=O)C1=CN=CN1C2CCN(CC2)C3=NC=C(C=C3)C4=NN=C(O4)C(F)(F)F
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
