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
3.9330 0.7612 -0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 4.5877 -0.5128 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7896 -0.4751 0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5503 0.2529 0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -1.7792 -0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 -2.6714 -1.4291 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6889 -1.1058 1.1262 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 2.9158 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 4.1497 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 2.3594 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 5.1719 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7273 3.4524 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 1.8503 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 0.9253 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8226 -1.4739 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5167 1.2055 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1312 -1.1158 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 -0.8029 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8281 0.5639 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 -0.3047 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 -0.1981 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 -1.7335 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 -1.4546 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0984 -1.5863 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 -0.5239 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7187 -2.0592 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7683 -1.8540 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -1.2601 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 -0.1186 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 -2.6280 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 -2.7129 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 -2.3381 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 3.2176 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 4.6160 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 3.8507 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 1.9307 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 1.5521 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 6.0041 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 5.5915 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 3.0333 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 3.7925 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6452 2.2846 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1409 1.5065 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 5.2971 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2815 1.1306 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 1.6196 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5107 -2.4674 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9947 -1.5285 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 1.1609 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8264 2.2285 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9003 -1.8298 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0052 -1.2351 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1584 1.5726 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7719 0.5025 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6077 -0.1247 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7442 0.5189 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7911 -2.2128 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 -0.0220 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -2.7864 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5309 -0.5364 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4084 0.8513 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4746 -3.6421 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8633 -3.3684 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7655 -3.1152 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 44 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 31 2 0 0 0 0
7 29 2 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 24 2 0 0 0 0
20 29 1 0 0 0 0
21 25 1 0 0 0 0
21 56 1 0 0 0 0
22 26 2 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-4-[4-[4-[3-(piperidin-4-ylmethoxy)pyridin-4-yl]pyrazol-1-yl]phenyl]piperazine
4.2 InChl
InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3
4.3 InChlKey
BLFBSGVUERKSST-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)N3C=C(C=N3)C4=C(C=NC=C4)OCC5CCNCC5
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
